Molecule SMILES: CNC(=O)C1CO1
Rotational constants A, B, C (GHz): 5.08249, 1.92729, 1.5496
Dipole moment mu (Debye): 2.5116
Isotropic polarizability alpha (Bohr^3): 54.86
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 794.2341
Zero-point vibrational energy (Hartree): 0.113102
Internal energy at 0 K (Hartree): -361.720206
Internal energy at 298.15 K (Hartree): -361.712809
Enthalpy at 298.15 K (Hartree): -361.711865
Free energy at 298.15 K (Hartree): -361.752122
Heat capacity at 298.15 K (cal/mol K): 25.275
Atomization energy at 0 K (kcal/mol): -1329.182033692
Atomization energy at 298.15 K (kcal/mol): -1336.982598071
Atomization enthalpy at 298.15 K (kcal/mol): -1344.687781082
Atomization free energy at 298.15 K (kcal/mol): -1237.701261636