Molecule SMILES: CC(=O)CC1(CC1)O
Rotational constants A, B, C (GHz): 4.00593, 1.33322, 1.18481
Dipole moment mu (Debye): 3.2992
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1076.8845
Zero-point vibrational energy (Hartree): 0.151211
Internal energy at 0 K (Hartree): -384.950976
Internal energy at 298.15 K (Hartree): -384.942267
Enthalpy at 298.15 K (Hartree): -384.941322
Free energy at 298.15 K (Hartree): -384.984562
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1718.4057861041
Atomization energy at 298.15 K (kcal/mol): -1728.938524669
Atomization enthalpy at 298.15 K (kcal/mol): -1739.014436682
Atomization free energy at 298.15 K (kcal/mol): -1599.097499934