Molecule SMILES: CC(=NO)C1(CC1)OC
Rotational constants A, B, C (GHz): 2.33039, 1.24037, 1.04366
Dipole moment mu (Debye): 0.6713
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1260.9364
Zero-point vibrational energy (Hartree): 0.167356
Internal energy at 0 K (Hartree): -440.222468
Internal energy at 298.15 K (Hartree): -440.21215
Enthalpy at 298.15 K (Hartree): -440.211206
Free energy at 298.15 K (Hartree): -440.258059
Heat capacity at 298.15 K (cal/mol K): 37.357
Atomization energy at 0 K (kcal/mol): -1835.9746173261
Atomization energy at 298.15 K (kcal/mol): -1847.274799398
Atomization enthalpy at 298.15 K (kcal/mol): -1858.536703421
Atomization free energy at 298.15 K (kcal/mol): -1701.8037804911