Molecule SMILES: CC12C=CC3(C)CC1C23
Rotational constants A, B, C (GHz): 3.21611, 1.5177, 1.33773
Dipole moment mu (Debye): 0.3432
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1070.8616
Zero-point vibrational energy (Hartree): 0.182702
Internal energy at 0 K (Hartree): -349.938423
Internal energy at 298.15 K (Hartree): -349.930385
Enthalpy at 298.15 K (Hartree): -349.929441
Free energy at 298.15 K (Hartree): -349.970082
Heat capacity at 298.15 K (cal/mol K): 33.298
Atomization energy at 0 K (kcal/mol): -2079.689700291
Atomization energy at 298.15 K (kcal/mol): -2093.3110381541
Atomization enthalpy at 298.15 K (kcal/mol): -2105.165938182
Atomization free energy at 298.15 K (kcal/mol): -1937.1861714451