Molecule SMILES: O=CCC1=CC2CC2C1
Rotational constants A, B, C (GHz): 4.7156, 0.89648, 0.82665
Dipole moment mu (Debye): 2.5966
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1402.7466
Zero-point vibrational energy (Hartree): 0.159251
Internal energy at 0 K (Hartree): -385.900276
Internal energy at 298.15 K (Hartree): -385.891943
Enthalpy at 298.15 K (Hartree): -385.890999
Free energy at 298.15 K (Hartree): -385.934546
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -1919.4188816191
Atomization energy at 298.15 K (kcal/mol): -1931.0773713301
Atomization enthalpy at 298.15 K (kcal/mol): -1941.746279348
Atomization free energy at 298.15 K (kcal/mol): -1791.668716872