Molecule SMILES: O=C1C2CC3C2CC13
Rotational constants A, B, C (GHz): 3.4437, 2.62115, 2.02321
Dipole moment mu (Debye): 3.1384
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 716.5583
Zero-point vibrational energy (Hartree): 0.133233
Internal energy at 0 K (Hartree): -346.586766
Internal energy at 298.15 K (Hartree): -346.581112
Enthalpy at 298.15 K (Hartree): -346.580167
Free energy at 298.15 K (Hartree): -346.616282
Heat capacity at 298.15 K (cal/mol K): 23.549
Atomization energy at 0 K (kcal/mol): -1626.879205891
Atomization energy at 298.15 K (kcal/mol): -1637.5525064721
Atomization enthalpy at 298.15 K (kcal/mol): -1646.442426475
Atomization free energy at 298.15 K (kcal/mol): -1518.643943535