Molecule SMILES: CC12CC3C(O1)C3C2=O
Rotational constants A, B, C (GHz): 2.52054, 2.08363, 1.59464
Dipole moment mu (Debye): 2.8478
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 895.0048
Zero-point vibrational energy (Hartree): 0.136936
Internal energy at 0 K (Hartree): -421.843995
Internal energy at 298.15 K (Hartree): -421.836898
Enthalpy at 298.15 K (Hartree): -421.835953
Free energy at 298.15 K (Hartree): -421.875254
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1747.7688147411
Atomization energy at 298.15 K (kcal/mol): -1758.4251725791
Atomization enthalpy at 298.15 K (kcal/mol): -1767.9074610781
Atomization free energy at 298.15 K (kcal/mol): -1631.244158495