Molecule SMILES: CC1COCC(=O)C1O
Rotational constants A, B, C (GHz): 2.29395, 1.55872, 1.11919
Dipole moment mu (Debye): 1.8232
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1133.0593
Zero-point vibrational energy (Hartree): 0.158899
Internal energy at 0 K (Hartree): -460.178181
Internal energy at 298.15 K (Hartree): -460.169236
Enthalpy at 298.15 K (Hartree): -460.168292
Free energy at 298.15 K (Hartree): -460.211793
Heat capacity at 298.15 K (cal/mol K): 33.436
Atomization energy at 0 K (kcal/mol): -1820.4550647381
Atomization energy at 298.15 K (kcal/mol): -1831.728263923
Atomization enthalpy at 298.15 K (kcal/mol): -1842.397171941
Atomization free energy at 298.15 K (kcal/mol): -1691.779951725