Molecule SMILES: O=C1CC2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.28917, 1.80475, 1.4077
Dipole moment mu (Debye): 3.512
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 919.6705
Zero-point vibrational energy (Hartree): 0.138229
Internal energy at 0 K (Hartree): -384.659725
Internal energy at 298.15 K (Hartree): -384.653336
Enthalpy at 298.15 K (Hartree): -384.652392
Free energy at 298.15 K (Hartree): -384.690491
Heat capacity at 298.15 K (cal/mol K): 26.741
Atomization energy at 0 K (kcal/mol): -1768.813584074
Atomization energy at 298.15 K (kcal/mol): -1779.9148457931
Atomization enthalpy at 298.15 K (kcal/mol): -1789.397761801
Atomization free energy at 298.15 K (kcal/mol): -1652.235589563