Molecule SMILES: CC1CC2C3C=CC1C23
Rotational constants A, B, C (GHz): 2.9118, 1.74953, 1.44124
Dipole moment mu (Debye): 0.3395
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 999.6614
Zero-point vibrational energy (Hartree): 0.185894
Internal energy at 0 K (Hartree): -349.964643
Internal energy at 298.15 K (Hartree): -349.957515
Enthalpy at 298.15 K (Hartree): -349.956571
Free energy at 298.15 K (Hartree): -349.99567
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -2096.1429862711
Atomization energy at 298.15 K (kcal/mol): -2110.3353573241
Atomization enthalpy at 298.15 K (kcal/mol): -2122.190257352
Atomization free energy at 298.15 K (kcal/mol): -1953.2428717371