Molecule SMILES: ON=C1CC=CC11CO1
Rotational constants A, B, C (GHz): 2.45788, 1.62595, 1.05362
Dipole moment mu (Debye): 1.9918
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1102.8728
Zero-point vibrational energy (Hartree): 0.123585
Internal energy at 0 K (Hartree): -437.831704
Internal energy at 298.15 K (Hartree): -437.823848
Enthalpy at 298.15 K (Hartree): -437.822904
Free energy at 298.15 K (Hartree): -437.864164
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1591.451930278
Atomization energy at 298.15 K (kcal/mol): -1600.742828532
Atomization enthalpy at 298.15 K (kcal/mol): -1609.632748535
Atomization free energy at 298.15 K (kcal/mol): -1482.058286308