Molecule SMILES: O=C1CC2(C1)C1CC2C1
Rotational constants A, B, C (GHz): 4.44329, 1.14859, 1.03516
Dipole moment mu (Debye): 2.877
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1174.424
Zero-point vibrational energy (Hartree): 0.159307
Internal energy at 0 K (Hartree): -385.845758
Internal energy at 298.15 K (Hartree): -385.838289
Enthalpy at 298.15 K (Hartree): -385.837345
Free energy at 298.15 K (Hartree): -385.878337
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1885.208345957
Atomization energy at 298.15 K (kcal/mol): -1897.4090034441
Atomization enthalpy at 298.15 K (kcal/mol): -1908.077911462
Atomization free energy at 298.15 K (kcal/mol): -1756.3970634911