Molecule SMILES: CC1C2C(=O)C1C2(C)O
Rotational constants A, B, C (GHz): 2.48505, 1.64467, 1.14769
Dipole moment mu (Debye): 4.0913
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1107.7356
Zero-point vibrational energy (Hartree): 0.157074
Internal energy at 0 K (Hartree): -422.99549
Internal energy at 298.15 K (Hartree): -422.986591
Enthalpy at 298.15 K (Hartree): -422.985647
Free energy at 298.15 K (Hartree): -423.028274
Heat capacity at 298.15 K (cal/mol K): 34.626
Atomization energy at 0 K (kcal/mol): -1842.4906707821
Atomization energy at 298.15 K (kcal/mol): -1853.79336289
Atomization enthalpy at 298.15 K (kcal/mol): -1864.462270908
Atomization free energy at 298.15 K (kcal/mol): -1713.552003989