Molecule SMILES: CC1C=CC2CC12
Rotational constants A, B, C (GHz): 4.38224, 2.85672, 2.08512
Dipole moment mu (Debye): 0.2365
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 682.9414
Zero-point vibrational energy (Hartree): 0.150041
Internal energy at 0 K (Hartree): -272.582834
Internal energy at 298.15 K (Hartree): -272.576579
Enthalpy at 298.15 K (Hartree): -272.575635
Free energy at 298.15 K (Hartree): -272.612484
Heat capacity at 298.15 K (cal/mol K): 24.991
Atomization energy at 0 K (kcal/mol): -1664.5931243
Atomization energy at 298.15 K (kcal/mol): -1675.777844716
Atomization enthalpy at 298.15 K (kcal/mol): -1685.262015742
Atomization free energy at 298.15 K (kcal/mol): -1552.454128455