Molecule SMILES: CC1C=CC2CC12C
Rotational constants A, B, C (GHz): 2.56679, 2.42611, 1.63679
Dipole moment mu (Debye): 0.2563
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 895.4947
Zero-point vibrational energy (Hartree): 0.177502
Internal energy at 0 K (Hartree): -311.876309
Internal energy at 298.15 K (Hartree): -311.868477
Enthalpy at 298.15 K (Hartree): -311.867533
Free energy at 298.15 K (Hartree): -311.907777
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1944.560657213
Atomization energy at 298.15 K (kcal/mol): -1957.422081677
Atomization enthalpy at 298.15 K (kcal/mol): -1968.684613209
Atomization free energy at 298.15 K (kcal/mol): -1811.0643925531