Molecule SMILES: OCC1CC(C=C1)=NO
Rotational constants A, B, C (GHz): 5.2595, 0.81105, 0.73287
Dipole moment mu (Debye): 1.8871
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1503.2097
Zero-point vibrational energy (Hartree): 0.147245
Internal energy at 0 K (Hartree): -439.054471
Internal energy at 298.15 K (Hartree): -439.045461
Enthalpy at 298.15 K (Hartree): -439.044517
Free energy at 298.15 K (Hartree): -439.088836
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -1730.8976077671
Atomization energy at 298.15 K (kcal/mol): -1741.2414661231
Atomization enthalpy at 298.15 K (kcal/mol): -1751.317378136
Atomization free energy at 298.15 K (kcal/mol): -1609.3284066701