Molecule SMILES: CC(C(C)=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.19883, 1.35103, 1.14682
Dipole moment mu (Debye): 2.5182
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1213.6134
Zero-point vibrational energy (Hartree): 0.178738
Internal energy at 0 K (Hartree): -424.236745
Internal energy at 298.15 K (Hartree): -424.226319
Enthalpy at 298.15 K (Hartree): -424.225375
Free energy at 298.15 K (Hartree): -424.272209
Heat capacity at 298.15 K (cal/mol K): 37.832
Atomization energy at 0 K (kcal/mol): -1993.5377346631
Atomization energy at 298.15 K (kcal/mol): -2005.659326016
Atomization enthalpy at 298.15 K (kcal/mol): -2017.514226044
Atomization free energy at 298.15 K (kcal/mol): -1852.909830218