Molecule SMILES: O=C1CC2CC3C2C13
Rotational constants A, B, C (GHz): 4.01535, 2.15679, 1.82988
Dipole moment mu (Debye): 3.383
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 758.6809
Zero-point vibrational energy (Hartree): 0.132887
Internal energy at 0 K (Hartree): -346.606957
Internal energy at 298.15 K (Hartree): -346.601065
Enthalpy at 298.15 K (Hartree): -346.600121
Free energy at 298.15 K (Hartree): -346.636804
Heat capacity at 298.15 K (cal/mol K): 24.194
Atomization energy at 0 K (kcal/mol): -1639.5492401101
Atomization energy at 298.15 K (kcal/mol): -1650.0731935491
Atomization enthalpy at 298.15 K (kcal/mol): -1658.963741061
Atomization free energy at 298.15 K (kcal/mol): -1531.521683233