Molecule SMILES: O=CCC12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.61951, 1.05832, 0.98834
Dipole moment mu (Debye): 2.7888
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1274.3167
Zero-point vibrational energy (Hartree): 0.183561
Internal energy at 0 K (Hartree): -387.096185
Internal energy at 298.15 K (Hartree): -387.087945
Enthalpy at 298.15 K (Hartree): -387.087001
Free energy at 298.15 K (Hartree): -387.129832
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -2042.010922386
Atomization energy at 298.15 K (kcal/mol): -2055.504875922
Atomization enthalpy at 298.15 K (kcal/mol): -2067.35977595
Atomization free energy at 298.15 K (kcal/mol): -1900.49885776