Molecule SMILES: COC(=O)C1CN1
Rotational constants A, B, C (GHz): 7.47141, 1.65123, 1.50865
Dipole moment mu (Debye): 2.0534
Isotropic polarizability alpha (Bohr^3): 55.23
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 818.9209
Zero-point vibrational energy (Hartree): 0.113667
Internal energy at 0 K (Hartree): -361.717868
Internal energy at 298.15 K (Hartree): -361.710648
Enthalpy at 298.15 K (Hartree): -361.709704
Free energy at 298.15 K (Hartree): -361.749539
Heat capacity at 298.15 K (cal/mol K): 24.625
Atomization energy at 0 K (kcal/mol): -1327.7149176501
Atomization energy at 298.15 K (kcal/mol): -1335.626551122
Atomization enthalpy at 298.15 K (kcal/mol): -1343.331734133
Atomization free energy at 298.15 K (kcal/mol): -1236.080405889