Molecule SMILES: CC12CC3C1C(C2)C3=O
Rotational constants A, B, C (GHz): 3.69677, 1.42642, 1.25789
Dipole moment mu (Debye): 3.2783
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1045.953
Zero-point vibrational energy (Hartree): 0.159884
Internal energy at 0 K (Hartree): -385.876068
Internal energy at 298.15 K (Hartree): -385.868545
Enthalpy at 298.15 K (Hartree): -385.867601
Free energy at 298.15 K (Hartree): -385.907711
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1904.228143747
Atomization energy at 298.15 K (kcal/mol): -1916.3949157481
Atomization enthalpy at 298.15 K (kcal/mol): -1927.063823766
Atomization free energy at 298.15 K (kcal/mol): -1774.8295128571