Molecule SMILES: CC(C)(CC=O)C1CO1
Rotational constants A, B, C (GHz): 3.25664, 0.95973, 0.91322
Dipole moment mu (Debye): 2.3064
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1366.5934
Zero-point vibrational energy (Hartree): 0.179052
Internal energy at 0 K (Hartree): -424.214913
Internal energy at 298.15 K (Hartree): -424.204667
Enthalpy at 298.15 K (Hartree): -424.203723
Free energy at 298.15 K (Hartree): -424.250824
Heat capacity at 298.15 K (cal/mol K): 36.969
Atomization energy at 0 K (kcal/mol): -1979.8379581751
Atomization energy at 298.15 K (kcal/mol): -1992.072501148
Atomization enthalpy at 298.15 K (kcal/mol): -2003.9274011761
Atomization free energy at 298.15 K (kcal/mol): -1839.4905502531