Molecule SMILES: O=CC1C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 4.44002, 1.29294, 1.26352
Dipole moment mu (Debye): 3.23
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1015.8046
Zero-point vibrational energy (Hartree): 0.136866
Internal energy at 0 K (Hartree): -384.619601
Internal energy at 298.15 K (Hartree): -384.612946
Enthalpy at 298.15 K (Hartree): -384.612002
Free energy at 298.15 K (Hartree): -384.65105
Heat capacity at 298.15 K (cal/mol K): 26.671
Atomization energy at 0 K (kcal/mol): -1743.635412958
Atomization energy at 298.15 K (kcal/mol): -1754.5697572831
Atomization enthalpy at 298.15 K (kcal/mol): -1764.052673291
Atomization free energy at 298.15 K (kcal/mol): -1627.486007094