Molecule SMILES: CC1C2CC=CC12C
Rotational constants A, B, C (GHz): 2.55741, 2.27356, 1.72536
Dipole moment mu (Debye): 0.1346
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 897.2617
Zero-point vibrational energy (Hartree): 0.1776
Internal energy at 0 K (Hartree): -311.87667
Internal energy at 298.15 K (Hartree): -311.868802
Enthalpy at 298.15 K (Hartree): -311.867857
Free energy at 298.15 K (Hartree): -311.908145
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1944.787187962
Atomization energy at 298.15 K (kcal/mol): -1957.6260221021
Atomization enthalpy at 298.15 K (kcal/mol): -1968.887926125
Atomization free energy at 298.15 K (kcal/mol): -1811.295315865