Molecule SMILES: CC(=O)C1CC1OC=N
Rotational constants A, B, C (GHz): 2.86152, 1.04405, 0.91268
Dipole moment mu (Debye): 4.3849
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1346.7943
Zero-point vibrational energy (Hartree): 0.14505
Internal energy at 0 K (Hartree): -439.083676
Internal energy at 298.15 K (Hartree): -439.074076
Enthalpy at 298.15 K (Hartree): -439.073131
Free energy at 298.15 K (Hartree): -439.119502
Heat capacity at 298.15 K (cal/mol K): 33.618
Atomization energy at 0 K (kcal/mol): -1749.2240081121
Atomization energy at 298.15 K (kcal/mol): -1759.197636158
Atomization enthalpy at 298.15 K (kcal/mol): -1769.272920662
Atomization free energy at 298.15 K (kcal/mol): -1628.5715976641