Molecule SMILES: CC12CC3C(=O)C1C23C
Rotational constants A, B, C (GHz): 2.52609, 1.54391, 1.31748
Dipole moment mu (Debye): 3.8999
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1072.0248
Zero-point vibrational energy (Hartree): 0.15841
Internal energy at 0 K (Hartree): -385.876203
Internal energy at 298.15 K (Hartree): -385.867783
Enthalpy at 298.15 K (Hartree): -385.866838
Free energy at 298.15 K (Hartree): -385.90882
Heat capacity at 298.15 K (cal/mol K): 32.508
Atomization energy at 0 K (kcal/mol): -1904.312857462
Atomization energy at 298.15 K (kcal/mol): -1915.91675389
Atomization enthalpy at 298.15 K (kcal/mol): -1926.585034399
Atomization free energy at 298.15 K (kcal/mol): -1775.5254203381