Molecule SMILES: CC1C2C3OC2C(=O)C13
Rotational constants A, B, C (GHz): 2.87975, 1.73937, 1.34181
Dipole moment mu (Debye): 3.582
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 973.3819
Zero-point vibrational energy (Hartree): 0.136897
Internal energy at 0 K (Hartree): -421.791348
Internal energy at 298.15 K (Hartree): -421.784389
Enthalpy at 298.15 K (Hartree): -421.783445
Free energy at 298.15 K (Hartree): -421.822546
Heat capacity at 298.15 K (cal/mol K): 27.938
Atomization energy at 0 K (kcal/mol): -1714.7323484181
Atomization energy at 298.15 K (kcal/mol): -1725.475302498
Atomization enthalpy at 298.15 K (kcal/mol): -1734.958218506
Atomization free energy at 298.15 K (kcal/mol): -1598.169414123