Molecule SMILES: O=CCCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.50092, 0.6794, 0.67053
Dipole moment mu (Debye): 2.8244
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1708.8666
Zero-point vibrational energy (Hartree): 0.18257
Internal energy at 0 K (Hartree): -387.046869
Internal energy at 298.15 K (Hartree): -387.038178
Enthalpy at 298.15 K (Hartree): -387.037234
Free energy at 298.15 K (Hartree): -387.081781
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -2011.0646885421
Atomization energy at 298.15 K (kcal/mol): -2024.275635519
Atomization enthalpy at 298.15 K (kcal/mol): -2036.130535547
Atomization free energy at 298.15 K (kcal/mol): -1870.3464228011