Molecule SMILES: CC1C2OCC12N1CC1
Rotational constants A, B, C (GHz): 2.99809, 1.34005, 1.12353
Dipole moment mu (Debye): 1.7419
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1163.1491
Zero-point vibrational energy (Hartree): 0.170334
Internal energy at 0 K (Hartree): -403.065308
Internal energy at 298.15 K (Hartree): -403.056791
Enthalpy at 298.15 K (Hartree): -403.055846
Free energy at 298.15 K (Hartree): -403.098449
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -1874.0311556491
Atomization energy at 298.15 K (kcal/mol): -1886.462108939
Atomization enthalpy at 298.15 K (kcal/mol): -1897.723385453
Atomization free energy at 298.15 K (kcal/mol): -1738.5789454361