Molecule SMILES: CC12CC3(CN3)C1C2O
Rotational constants A, B, C (GHz): 2.71023, 1.47833, 1.16744
Dipole moment mu (Debye): 2.0335
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1127.6753
Zero-point vibrational energy (Hartree): 0.170658
Internal energy at 0 K (Hartree): -403.090563
Internal energy at 298.15 K (Hartree): -403.081879
Enthalpy at 298.15 K (Hartree): -403.080934
Free energy at 298.15 K (Hartree): -403.123383
Heat capacity at 298.15 K (cal/mol K): 34.032
Atomization energy at 0 K (kcal/mol): -1889.878895444
Atomization energy at 298.15 K (kcal/mol): -1902.2050547311
Atomization enthalpy at 298.15 K (kcal/mol): -1913.466331245
Atomization free energy at 298.15 K (kcal/mol): -1754.2252548421