Molecule SMILES: O=CC1=CC2CCC1C2
Rotational constants A, B, C (GHz): 3.33703, 1.319, 1.21449
Dipole moment mu (Debye): 3.4429
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1092.3313
Zero-point vibrational energy (Hartree): 0.162227
Internal energy at 0 K (Hartree): -385.921682
Internal energy at 298.15 K (Hartree): -385.914447
Enthalpy at 298.15 K (Hartree): -385.913503
Free energy at 298.15 K (Hartree): -385.953458
Heat capacity at 298.15 K (cal/mol K): 28.93
Atomization energy at 0 K (kcal/mol): -1932.851339273
Atomization energy at 298.15 K (kcal/mol): -1945.198833866
Atomization enthalpy at 298.15 K (kcal/mol): -1955.867741884
Atomization free energy at 298.15 K (kcal/mol): -1803.53616708