Molecule SMILES: O=CC1C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 4.08283, 1.36977, 1.25773
Dipole moment mu (Debye): 3.2012
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1006.9374
Zero-point vibrational energy (Hartree): 0.13717
Internal energy at 0 K (Hartree): -384.651428
Internal energy at 298.15 K (Hartree): -384.64476
Enthalpy at 298.15 K (Hartree): -384.643815
Free energy at 298.15 K (Hartree): -384.682837
Heat capacity at 298.15 K (cal/mol K): 26.888
Atomization energy at 0 K (kcal/mol): -1763.6071419011
Atomization energy at 298.15 K (kcal/mol): -1774.533328609
Atomization enthalpy at 298.15 K (kcal/mol): -1784.015617108
Atomization free energy at 298.15 K (kcal/mol): -1647.432635677