Molecule SMILES: OCC1CC(=O)CN1
Rotational constants A, B, C (GHz): 4.31299, 1.33416, 1.21283
Dipole moment mu (Debye): 3.0399
Isotropic polarizability alpha (Bohr^3): 64.0
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1013.7956
Zero-point vibrational energy (Hartree): 0.142755
Internal energy at 0 K (Hartree): -401.011287
Internal energy at 298.15 K (Hartree): -401.003446
Enthalpy at 298.15 K (Hartree): -401.002502
Free energy at 298.15 K (Hartree): -401.043865
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1607.647310059
Atomization energy at 298.15 K (kcal/mol): -1617.8355461831
Atomization enthalpy at 298.15 K (kcal/mol): -1627.3190897
Atomization free energy at 298.15 K (kcal/mol): -1494.0838687841