Molecule SMILES: CC(C)C(=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.49814, 1.28959, 1.00638
Dipole moment mu (Debye): 1.2673
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1282.5978
Zero-point vibrational energy (Hartree): 0.178978
Internal energy at 0 K (Hartree): -424.232628
Internal energy at 298.15 K (Hartree): -424.222204
Enthalpy at 298.15 K (Hartree): -424.22126
Free energy at 298.15 K (Hartree): -424.268278
Heat capacity at 298.15 K (cal/mol K): 37.733
Atomization energy at 0 K (kcal/mol): -1990.95428011
Atomization energy at 298.15 K (kcal/mol): -2003.077126481
Atomization enthalpy at 298.15 K (kcal/mol): -2014.932026509
Atomization free energy at 298.15 K (kcal/mol): -1850.443092339