Molecule SMILES: O=CCC1=CC2CC1C2
Rotational constants A, B, C (GHz): 3.86165, 1.0273, 0.96788
Dipole moment mu (Debye): 2.5608
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1273.7212
Zero-point vibrational energy (Hartree): 0.159794
Internal energy at 0 K (Hartree): -385.868041
Internal energy at 298.15 K (Hartree): -385.860112
Enthalpy at 298.15 K (Hartree): -385.859168
Free energy at 298.15 K (Hartree): -385.901781
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -1899.1911290041
Atomization energy at 298.15 K (kcal/mol): -1911.1031323511
Atomization enthalpy at 298.15 K (kcal/mol): -1921.772040369
Atomization free energy at 298.15 K (kcal/mol): -1771.1083844871