Molecule SMILES: ON=C1C2CC1C=CC2
Rotational constants A, B, C (GHz): 2.93514, 1.38158, 1.31115
Dipole moment mu (Debye): 1.0413
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1058.4188
Zero-point vibrational energy (Hartree): 0.149269
Internal energy at 0 K (Hartree): -401.898841
Internal energy at 298.15 K (Hartree): -401.891348
Enthalpy at 298.15 K (Hartree): -401.890404
Free energy at 298.15 K (Hartree): -401.930602
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1769.91423486
Atomization energy at 298.15 K (kcal/mol): -1781.210651878
Atomization enthalpy at 298.15 K (kcal/mol): -1791.286563891
Atomization free energy at 298.15 K (kcal/mol): -1646.9670239991