Molecule SMILES: CC(=NO)C1CCC=C1
Rotational constants A, B, C (GHz): 3.44066, 1.00777, 0.85807
Dipole moment mu (Debye): 0.4995
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1389.3076
Zero-point vibrational energy (Hartree): 0.170263
Internal energy at 0 K (Hartree): -403.125272
Internal energy at 298.15 K (Hartree): -403.115963
Enthalpy at 298.15 K (Hartree): -403.115019
Free energy at 298.15 K (Hartree): -403.160058
Heat capacity at 298.15 K (cal/mol K): 34.417
Atomization energy at 0 K (kcal/mol): -1911.659105325
Atomization energy at 298.15 K (kcal/mol): -1923.593071487
Atomization enthalpy at 298.15 K (kcal/mol): -1934.85497551
Atomization free energy at 298.15 K (kcal/mol): -1777.239147417