Molecule SMILES: ON=C1CC=CC2CC12
Rotational constants A, B, C (GHz): 3.12164, 1.34569, 1.0326
Dipole moment mu (Debye): 0.7545
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1155.2528
Zero-point vibrational energy (Hartree): 0.148887
Internal energy at 0 K (Hartree): -401.913982
Internal energy at 298.15 K (Hartree): -401.90619
Enthalpy at 298.15 K (Hartree): -401.905246
Free energy at 298.15 K (Hartree): -401.946286
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1779.415348629
Atomization energy at 298.15 K (kcal/mol): -1790.524140456
Atomization enthalpy at 298.15 K (kcal/mol): -1800.600052469
Atomization free energy at 298.15 K (kcal/mol): -1656.808875155