Molecule SMILES: O=CCCC12CC1CC2
Rotational constants A, B, C (GHz): 4.71957, 0.72427, 0.6834
Dipole moment mu (Debye): 2.7202
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1669.9336
Zero-point vibrational energy (Hartree): 0.18168
Internal energy at 0 K (Hartree): -387.074426
Internal energy at 298.15 K (Hartree): -387.065263
Enthalpy at 298.15 K (Hartree): -387.064319
Free energy at 298.15 K (Hartree): -387.109602
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -2028.3569540551
Atomization energy at 298.15 K (kcal/mol): -2041.2717167841
Atomization enthalpy at 298.15 K (kcal/mol): -2053.126616812
Atomization free energy at 298.15 K (kcal/mol): -1887.8043506901