Molecule SMILES: CC1C2CC1(O2)C=O
Rotational constants A, B, C (GHz): 2.95902, 2.00386, 1.51627
Dipole moment mu (Debye): 2.3464
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 874.0185
Zero-point vibrational energy (Hartree): 0.12848
Internal energy at 0 K (Hartree): -383.676038
Internal energy at 298.15 K (Hartree): -383.668373
Enthalpy at 298.15 K (Hartree): -383.667429
Free energy at 298.15 K (Hartree): -383.708591
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1546.2223365761
Atomization energy at 298.15 K (kcal/mol): -1555.633089049
Atomization enthalpy at 298.15 K (kcal/mol): -1564.5236365611
Atomization free energy at 298.15 K (kcal/mol): -1439.6367953811