Molecule SMILES: CC1=CC2CC1C21CC1
Rotational constants A, B, C (GHz): 2.91984, 1.4457, 1.27218
Dipole moment mu (Debye): 0.2653
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1115.8841
Zero-point vibrational energy (Hartree): 0.183215
Internal energy at 0 K (Hartree): -349.911034
Internal energy at 298.15 K (Hartree): -349.90307
Enthalpy at 298.15 K (Hartree): -349.902126
Free energy at 298.15 K (Hartree): -349.94302
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -2062.50285629
Atomization energy at 298.15 K (kcal/mol): -2076.1706298191
Atomization enthalpy at 298.15 K (kcal/mol): -2088.025529847
Atomization free energy at 298.15 K (kcal/mol): -1920.204522887