Molecule SMILES: CC12CC3CC(=O)C1C23
Rotational constants A, B, C (GHz): 2.89529, 1.58073, 1.26211
Dipole moment mu (Debye): 3.4605
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1050.7326
Zero-point vibrational energy (Hartree): 0.160437
Internal energy at 0 K (Hartree): -385.902756
Internal energy at 298.15 K (Hartree): -385.895254
Enthalpy at 298.15 K (Hartree): -385.89431
Free energy at 298.15 K (Hartree): -385.934436
Heat capacity at 298.15 K (cal/mol K): 30.306
Atomization energy at 0 K (kcal/mol): -1920.9751039391
Atomization energy at 298.15 K (kcal/mol): -1933.1550536291
Atomization enthalpy at 298.15 K (kcal/mol): -1943.823961647
Atomization free energy at 298.15 K (kcal/mol): -1791.5996908821