Molecule SMILES: O=C1C2CC1C1CC2C1
Rotational constants A, B, C (GHz): 2.98937, 1.77744, 1.61832
Dipole moment mu (Debye): 3.027
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 915.6727
Zero-point vibrational energy (Hartree): 0.163033
Internal energy at 0 K (Hartree): -385.858998
Internal energy at 298.15 K (Hartree): -385.852624
Enthalpy at 298.15 K (Hartree): -385.85168
Free energy at 298.15 K (Hartree): -385.889399
Heat capacity at 298.15 K (cal/mol K): 27.592
Atomization energy at 0 K (kcal/mol): -1893.516565117
Atomization energy at 298.15 K (kcal/mol): -1906.404344959
Atomization enthalpy at 298.15 K (kcal/mol): -1917.073252977
Atomization free energy at 298.15 K (kcal/mol): -1763.3385680491