Molecule SMILES: CC1CC(=O)C1CO
Rotational constants A, B, C (GHz): 2.80591, 1.79648, 1.25479
Dipole moment mu (Debye): 3.4402
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 998.0618
Zero-point vibrational energy (Hartree): 0.152819
Internal energy at 0 K (Hartree): -384.947539
Internal energy at 298.15 K (Hartree): -384.939157
Enthalpy at 298.15 K (Hartree): -384.938213
Free energy at 298.15 K (Hartree): -384.980561
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1716.2490376711
Atomization energy at 298.15 K (kcal/mol): -1726.9869716791
Atomization enthalpy at 298.15 K (kcal/mol): -1737.063511201
Atomization free energy at 298.15 K (kcal/mol): -1596.5868364251