Molecule SMILES: CC1C2CC(C=C2)C1C
Rotational constants A, B, C (GHz): 2.24258, 1.8411, 1.49756
Dipole moment mu (Debye): 0.203
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1046.0451
Zero-point vibrational energy (Hartree): 0.208621
Internal energy at 0 K (Hartree): -351.171491
Internal energy at 298.15 K (Hartree): -351.16347
Enthalpy at 298.15 K (Hartree): -351.162526
Free energy at 298.15 K (Hartree): -351.203279
Heat capacity at 298.15 K (cal/mol K): 33.573
Atomization energy at 0 K (kcal/mol): -2225.599347989
Atomization energy at 298.15 K (kcal/mol): -2241.0084589931
Atomization enthalpy at 298.15 K (kcal/mol): -2254.049351031
Atomization free energy at 298.15 K (kcal/mol): -2069.8058060321