Molecule SMILES: OC1CC(OC=N)C=C1
Rotational constants A, B, C (GHz): 3.32605, 0.98778, 0.92204
Dipole moment mu (Debye): 3.966
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1326.0122
Zero-point vibrational energy (Hartree): 0.147695
Internal energy at 0 K (Hartree): -439.08566
Internal energy at 298.15 K (Hartree): -439.076895
Enthalpy at 298.15 K (Hartree): -439.075951
Free energy at 298.15 K (Hartree): -439.120887
Heat capacity at 298.15 K (cal/mol K): 31.877
Atomization energy at 0 K (kcal/mol): -1750.4689859681
Atomization energy at 298.15 K (kcal/mol): -1760.966584029
Atomization enthalpy at 298.15 K (kcal/mol): -1771.042496042
Atomization free energy at 298.15 K (kcal/mol): -1629.440697629