Molecule SMILES: CC1(CO)CC2(O)CC12
Rotational constants A, B, C (GHz): 2.85385, 1.21697, 1.02194
Dipole moment mu (Debye): 0.3518
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1239.9091
Zero-point vibrational energy (Hartree): 0.18059
Internal energy at 0 K (Hartree): -424.189384
Internal energy at 298.15 K (Hartree): -424.179804
Enthalpy at 298.15 K (Hartree): -424.17886
Free energy at 298.15 K (Hartree): -424.223088
Heat capacity at 298.15 K (cal/mol K): 37.003
Atomization energy at 0 K (kcal/mol): -1963.8182809141
Atomization energy at 298.15 K (kcal/mol): -1976.470744881
Atomization enthalpy at 298.15 K (kcal/mol): -1988.325644909
Atomization free energy at 298.15 K (kcal/mol): -1822.085960629