Molecule SMILES: CC12CC3C(C1)C(=O)C23
Rotational constants A, B, C (GHz): 2.99333, 1.56766, 1.40812
Dipole moment mu (Debye): 3.2465
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1003.5617
Zero-point vibrational energy (Hartree): 0.160819
Internal energy at 0 K (Hartree): -385.883297
Internal energy at 298.15 K (Hartree): -385.876068
Enthalpy at 298.15 K (Hartree): -385.875124
Free energy at 298.15 K (Hartree): -385.914594
Heat capacity at 298.15 K (cal/mol K): 29.741
Atomization energy at 0 K (kcal/mol): -1908.7644063081
Atomization energy at 298.15 K (kcal/mol): -1921.1156659551
Atomization enthalpy at 298.15 K (kcal/mol): -1931.784573973
Atomization free energy at 298.15 K (kcal/mol): -1779.1486573041