Molecule SMILES: CC(C)C1(C)OC1C=O
Rotational constants A, B, C (GHz): 2.12931, 1.33592, 1.10982
Dipole moment mu (Debye): 3.2285
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1241.4431
Zero-point vibrational energy (Hartree): 0.178591
Internal energy at 0 K (Hartree): -424.226016
Internal energy at 298.15 K (Hartree): -424.215635
Enthalpy at 298.15 K (Hartree): -424.214691
Free energy at 298.15 K (Hartree): -424.261244
Heat capacity at 298.15 K (cal/mol K): 37.696
Atomization energy at 0 K (kcal/mol): -1986.8051906021
Atomization energy at 298.15 K (kcal/mol): -1998.9550198601
Atomization enthalpy at 298.15 K (kcal/mol): -2010.8099198881
Atomization free energy at 298.15 K (kcal/mol): -1846.029194033