Molecule SMILES: CCC(=NO)CNC=O
Rotational constants A, B, C (GHz): 3.03857, 0.80292, 0.67093
Dipole moment mu (Debye): 3.8364
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1658.143
Zero-point vibrational energy (Hartree): 0.157305
Internal energy at 0 K (Hartree): -456.334972
Internal energy at 298.15 K (Hartree): -456.324579
Enthalpy at 298.15 K (Hartree): -456.323634
Free energy at 298.15 K (Hartree): -456.371812
Heat capacity at 298.15 K (cal/mol K): 36.198
Atomization energy at 0 K (kcal/mol): -1757.9677185181
Atomization energy at 298.15 K (kcal/mol): -1768.3316571621
Atomization enthalpy at 298.15 K (kcal/mol): -1778.9999376711
Atomization free energy at 298.15 K (kcal/mol): -1630.958014391