Molecule SMILES: CC12CN3CC(C1O)C23
Rotational constants A, B, C (GHz): 2.35365, 1.96004, 1.49436
Dipole moment mu (Debye): 2.4084
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 978.4636
Zero-point vibrational energy (Hartree): 0.171928
Internal energy at 0 K (Hartree): -403.08728
Internal energy at 298.15 K (Hartree): -403.079416
Enthalpy at 298.15 K (Hartree): -403.078471
Free energy at 298.15 K (Hartree): -403.119038
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1887.8187833971
Atomization energy at 298.15 K (kcal/mol): -1900.659500064
Atomization enthalpy at 298.15 K (kcal/mol): -1911.920776578
Atomization free energy at 298.15 K (kcal/mol): -1751.498728237