Molecule SMILES: CC(C=O)C1CC(C)O1
Rotational constants A, B, C (GHz): 2.35586, 1.30118, 1.04923
Dipole moment mu (Debye): 1.8246
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1260.4532
Zero-point vibrational energy (Hartree): 0.180091
Internal energy at 0 K (Hartree): -424.228852
Internal energy at 298.15 K (Hartree): -424.218947
Enthalpy at 298.15 K (Hartree): -424.218003
Free energy at 298.15 K (Hartree): -424.264125
Heat capacity at 298.15 K (cal/mol K): 35.763
Atomization energy at 0 K (kcal/mol): -1988.5848061261
Atomization energy at 298.15 K (kcal/mol): -2001.0333296681
Atomization enthalpy at 298.15 K (kcal/mol): -2012.888229696
Atomization free energy at 298.15 K (kcal/mol): -1847.837047462