Molecule SMILES: OC1CCNC(=O)C1=O
Rotational constants A, B, C (GHz): 2.36419, 1.68461, 1.08547
Dipole moment mu (Debye): 4.4064
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1074.4238
Zero-point vibrational energy (Hartree): 0.125109
Internal energy at 0 K (Hartree): -475.066285
Internal energy at 298.15 K (Hartree): -475.058055
Enthalpy at 298.15 K (Hartree): -475.057111
Free energy at 298.15 K (Hartree): -475.100018
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1601.977766244
Atomization energy at 298.15 K (kcal/mol): -1611.0333486231
Atomization enthalpy at 298.15 K (kcal/mol): -1619.9232686261
Atomization free energy at 298.15 K (kcal/mol): -1493.126917559