Molecule SMILES: CCNC(=O)C(=NO)C
Rotational constants A, B, C (GHz): 3.00059, 0.88711, 0.72419
Dipole moment mu (Debye): 3.2485
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1590.5677
Zero-point vibrational energy (Hartree): 0.15699
Internal energy at 0 K (Hartree): -456.348909
Internal energy at 298.15 K (Hartree): -456.338285
Enthalpy at 298.15 K (Hartree): -456.337341
Free energy at 298.15 K (Hartree): -456.386312
Heat capacity at 298.15 K (cal/mol K): 36.894
Atomization energy at 0 K (kcal/mol): -1766.7133114511
Atomization energy at 298.15 K (kcal/mol): -1776.932295516
Atomization enthalpy at 298.15 K (kcal/mol): -1787.601203534
Atomization free energy at 298.15 K (kcal/mol): -1640.056894891