Molecule SMILES: COC12C3CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.50715, 1.67022, 1.26561
Dipole moment mu (Debye): 2.5809
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1030.5241
Zero-point vibrational energy (Hartree): 0.135369
Internal energy at 0 K (Hartree): -421.777048
Internal energy at 298.15 K (Hartree): -421.769196
Enthalpy at 298.15 K (Hartree): -421.768251
Free energy at 298.15 K (Hartree): -421.809717
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1705.7589697181
Atomization energy at 298.15 K (kcal/mol): -1715.9415582611
Atomization enthalpy at 298.15 K (kcal/mol): -1725.42384676
Atomization free energy at 298.15 K (kcal/mol): -1590.1191011621