Molecule SMILES: O=CC12CC3C4C3C1C24
Rotational constants A, B, C (GHz): 4.0991, 1.50376, 1.31283
Dipole moment mu (Debye): 3.0271
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 966.7135
Zero-point vibrational energy (Hartree): 0.13698
Internal energy at 0 K (Hartree): -384.65781
Internal energy at 298.15 K (Hartree): -384.651027
Enthalpy at 298.15 K (Hartree): -384.650083
Free energy at 298.15 K (Hartree): -384.6891
Heat capacity at 298.15 K (cal/mol K): 27.274
Atomization energy at 0 K (kcal/mol): -1767.611904339
Atomization energy at 298.15 K (kcal/mol): -1778.465927512
Atomization enthalpy at 298.15 K (kcal/mol): -1787.94884352
Atomization free energy at 298.15 K (kcal/mol): -1651.362724544