Molecule SMILES: CCNC(=O)C1OC1C
Rotational constants A, B, C (GHz): 3.54319, 0.826, 0.79044
Dipole moment mu (Debye): 4.2765
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1568.5986
Zero-point vibrational energy (Hartree): 0.169055
Internal energy at 0 K (Hartree): -440.302238
Internal energy at 298.15 K (Hartree): -440.292034
Enthalpy at 298.15 K (Hartree): -440.29109
Free energy at 298.15 K (Hartree): -440.339155
Heat capacity at 298.15 K (cal/mol K): 36.007
Atomization energy at 0 K (kcal/mol): -1886.031010256
Atomization energy at 298.15 K (kcal/mol): -1897.402728354
Atomization enthalpy at 298.15 K (kcal/mol): -1908.664632377
Atomization free energy at 298.15 K (kcal/mol): -1752.692250355