Molecule SMILES: CC(=O)C1OC1C1CC1
Rotational constants A, B, C (GHz): 3.02286, 1.01845, 0.92769
Dipole moment mu (Debye): 3.3132
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1363.0304
Zero-point vibrational energy (Hartree): 0.156775
Internal energy at 0 K (Hartree): -423.009204
Internal energy at 298.15 K (Hartree): -422.999891
Enthalpy at 298.15 K (Hartree): -422.998947
Free energy at 298.15 K (Hartree): -423.04425
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -1851.0963292081
Atomization energy at 298.15 K (kcal/mol): -1862.1392325901
Atomization enthalpy at 298.15 K (kcal/mol): -1872.808140608
Atomization free energy at 298.15 K (kcal/mol): -1723.577087773