Molecule SMILES: O=C1CC2CC3C(C2)C13
Rotational constants A, B, C (GHz): 2.83011, 1.7484, 1.51325
Dipole moment mu (Debye): 3.497
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 949.215
Zero-point vibrational energy (Hartree): 0.16335
Internal energy at 0 K (Hartree): -385.937611
Internal energy at 298.15 K (Hartree): -385.931018
Enthalpy at 298.15 K (Hartree): -385.930074
Free energy at 298.15 K (Hartree): -385.968457
Heat capacity at 298.15 K (cal/mol K): 27.848
Atomization energy at 0 K (kcal/mol): -1942.8469301341
Atomization energy at 298.15 K (kcal/mol): -1955.597285505
Atomization enthalpy at 298.15 K (kcal/mol): -1966.266193523
Atomization free energy at 298.15 K (kcal/mol): -1812.948174571