Molecule SMILES: CC1C(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.77843, 1.37558, 1.07348
Dipole moment mu (Debye): 0.6642
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1061.9619
Zero-point vibrational energy (Hartree): 0.127899
Internal energy at 0 K (Hartree): -383.762021
Internal energy at 298.15 K (Hartree): -383.753742
Enthalpy at 298.15 K (Hartree): -383.752798
Free energy at 298.15 K (Hartree): -383.795343
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1600.1774429231
Atomization energy at 298.15 K (kcal/mol): -1609.2029048701
Atomization enthalpy at 298.15 K (kcal/mol): -1618.093452382
Atomization free energy at 298.15 K (kcal/mol): -1494.0744561491