Molecule SMILES: CC1C2CC(O2)C1=O
Rotational constants A, B, C (GHz): 3.01258, 2.41995, 1.73781
Dipole moment mu (Debye): 2.8487
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 793.3567
Zero-point vibrational energy (Hartree): 0.131196
Internal energy at 0 K (Hartree): -383.733631
Internal energy at 298.15 K (Hartree): -383.726872
Enthalpy at 298.15 K (Hartree): -383.725928
Free energy at 298.15 K (Hartree): -383.76441
Heat capacity at 298.15 K (cal/mol K): 26.138
Atomization energy at 0 K (kcal/mol): -1582.3624624131
Atomization energy at 298.15 K (kcal/mol): -1592.3417380401
Atomization enthalpy at 298.15 K (kcal/mol): -1601.232285552
Atomization free energy at 298.15 K (kcal/mol): -1474.6637202521