Molecule SMILES: O=CC1=CCC2CC2C1
Rotational constants A, B, C (GHz): 3.39399, 1.20434, 0.98654
Dipole moment mu (Debye): 3.4587
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1215.9166
Zero-point vibrational energy (Hartree): 0.160799
Internal energy at 0 K (Hartree): -385.914985
Internal energy at 298.15 K (Hartree): -385.907147
Enthalpy at 298.15 K (Hartree): -385.906203
Free energy at 298.15 K (Hartree): -385.94753
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1928.6489115001
Atomization energy at 298.15 K (kcal/mol): -1940.618018166
Atomization enthalpy at 298.15 K (kcal/mol): -1951.286926184
Atomization free energy at 298.15 K (kcal/mol): -1799.816293728