Molecule SMILES: CCC(=O)CC1(C)CO1
Rotational constants A, B, C (GHz): 2.82137, 1.03376, 0.8991
Dipole moment mu (Debye): 2.5627
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1408.4677
Zero-point vibrational energy (Hartree): 0.179176
Internal energy at 0 K (Hartree): -424.236868
Internal energy at 298.15 K (Hartree): -424.226546
Enthalpy at 298.15 K (Hartree): -424.225601
Free energy at 298.15 K (Hartree): -424.272943
Heat capacity at 298.15 K (cal/mol K): 37.06
Atomization energy at 0 K (kcal/mol): -1993.6149182701
Atomization energy at 298.15 K (kcal/mol): -2005.801770559
Atomization enthalpy at 298.15 K (kcal/mol): -2017.656043078
Atomization free energy at 298.15 K (kcal/mol): -1853.370421824