Molecule SMILES: OC12CC1CN=COC2
Rotational constants A, B, C (GHz): 2.56406, 1.72634, 1.2575
Dipole moment mu (Debye): 1.0084
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1017.1679
Zero-point vibrational energy (Hartree): 0.149228
Internal energy at 0 K (Hartree): -439.068187
Internal energy at 298.15 K (Hartree): -439.060437
Enthalpy at 298.15 K (Hartree): -439.059493
Free energy at 298.15 K (Hartree): -439.100075
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1739.5045212111
Atomization energy at 298.15 K (kcal/mol): -1750.639040907
Atomization enthalpy at 298.15 K (kcal/mol): -1760.71495292
Atomization free energy at 298.15 K (kcal/mol): -1616.380980321