Molecule SMILES: CC12C3CC4C1C4(O)C23
Rotational constants A, B, C (GHz): 2.76437, 1.72497, 1.40605
Dipole moment mu (Debye): 1.4632
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 997.1644
Zero-point vibrational energy (Hartree): 0.159807
Internal energy at 0 K (Hartree): -385.848315
Internal energy at 298.15 K (Hartree): -385.840831
Enthalpy at 298.15 K (Hartree): -385.839887
Free energy at 298.15 K (Hartree): -385.879601
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1886.8128864701
Atomization energy at 298.15 K (kcal/mol): -1899.0041313221
Atomization enthalpy at 298.15 K (kcal/mol): -1909.67303934
Atomization free energy at 298.15 K (kcal/mol): -1757.1902348671