Molecule SMILES: CC(C)CC1COC1=O
Rotational constants A, B, C (GHz): 2.92824, 0.92945, 0.85666
Dipole moment mu (Debye): 3.797
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1470.1545
Zero-point vibrational energy (Hartree): 0.181611
Internal energy at 0 K (Hartree): -424.263582
Internal energy at 298.15 K (Hartree): -424.253883
Enthalpy at 298.15 K (Hartree): -424.252939
Free energy at 298.15 K (Hartree): -424.298973
Heat capacity at 298.15 K (cal/mol K): 35.165
Atomization energy at 0 K (kcal/mol): -2010.3781936961
Atomization energy at 298.15 K (kcal/mol): -2022.9559840921
Atomization enthalpy at 298.15 K (kcal/mol): -2034.8108841201
Atomization free energy at 298.15 K (kcal/mol): -1869.7044810941