Molecule SMILES: CC1(CC(=O)O1)C
Rotational constants A, B, C (GHz): 5.1632, 2.0099, 1.89504
Dipole moment mu (Debye): 4.3041
Isotropic polarizability alpha (Bohr^3): 57.07
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 734.218
Zero-point vibrational energy (Hartree): 0.123755
Internal energy at 0 K (Hartree): -345.698757
Internal energy at 298.15 K (Hartree): -345.691694
Enthalpy at 298.15 K (Hartree): -345.69075
Free energy at 298.15 K (Hartree): -345.729482
Heat capacity at 298.15 K (cal/mol K): 26.255
Atomization energy at 0 K (kcal/mol): -1464.3267644951
Atomization energy at 298.15 K (kcal/mol): -1473.226097133
Atomization enthalpy at 298.15 K (kcal/mol): -1481.524276149
Atomization free energy at 298.15 K (kcal/mol): -1365.7212552531