Molecule SMILES: CCNC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.55522, 1.28064, 1.06921
Dipole moment mu (Debye): 2.5491
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1143.1262
Zero-point vibrational energy (Hartree): 0.141521
Internal energy at 0 K (Hartree): -401.011428
Internal energy at 298.15 K (Hartree): -401.002799
Enthalpy at 298.15 K (Hartree): -401.001855
Free energy at 298.15 K (Hartree): -401.04582
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1607.7357888281
Atomization energy at 298.15 K (kcal/mol): -1617.42954786
Atomization enthalpy at 298.15 K (kcal/mol): -1626.913091377
Atomization free energy at 298.15 K (kcal/mol): -1495.310648879