Molecule SMILES: CC1OCC=CNC1=O
Rotational constants A, B, C (GHz): 2.4558, 1.6875, 1.05559
Dipole moment mu (Debye): 3.2449
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1123.4774
Zero-point vibrational energy (Hartree): 0.148747
Internal energy at 0 K (Hartree): -439.121452
Internal energy at 298.15 K (Hartree): -439.113135
Enthalpy at 298.15 K (Hartree): -439.112191
Free energy at 298.15 K (Hartree): -439.154438
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1772.928788096
Atomization energy at 298.15 K (kcal/mol): -1783.7075101891
Atomization enthalpy at 298.15 K (kcal/mol): -1793.783422202
Atomization free energy at 298.15 K (kcal/mol): -1650.4942520881