Molecule SMILES: O=CNC1CCOC1=O
Rotational constants A, B, C (GHz): 3.08595, 1.21746, 0.90999
Dipole moment mu (Debye): 1.5757
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1212.4074
Zero-point vibrational energy (Hartree): 0.125555
Internal energy at 0 K (Hartree): -475.093421
Internal energy at 298.15 K (Hartree): -475.085339
Enthalpy at 298.15 K (Hartree): -475.084395
Free energy at 298.15 K (Hartree): -475.126923
Heat capacity at 298.15 K (cal/mol K): 29.048
Atomization energy at 0 K (kcal/mol): -1619.005850468
Atomization energy at 298.15 K (kcal/mol): -1628.154304179
Atomization enthalpy at 298.15 K (kcal/mol): -1637.044224182
Atomization free energy at 298.15 K (kcal/mol): -1510.010047204