Molecule SMILES: CC1=CC2CC2CC=C1
Rotational constants A, B, C (GHz): 2.72258, 1.48375, 1.11773
Dipole moment mu (Debye): 0.3577
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1172.4687
Zero-point vibrational energy (Hartree): 0.184536
Internal energy at 0 K (Hartree): -349.96138
Internal energy at 298.15 K (Hartree): -349.95314
Enthalpy at 298.15 K (Hartree): -349.952196
Free energy at 298.15 K (Hartree): -349.993902
Heat capacity at 298.15 K (cal/mol K): 32.868
Atomization energy at 0 K (kcal/mol): -2094.0954244041
Atomization energy at 298.15 K (kcal/mol): -2107.5900054491
Atomization enthalpy at 298.15 K (kcal/mol): -2119.444905477
Atomization free energy at 298.15 K (kcal/mol): -1952.1334358251