Molecule SMILES: CC1C2C3OC1C(=O)C23
Rotational constants A, B, C (GHz): 2.99571, 1.65715, 1.48875
Dipole moment mu (Debye): 3.1672
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 944.0217
Zero-point vibrational energy (Hartree): 0.137512
Internal energy at 0 K (Hartree): -421.837071
Internal energy at 298.15 K (Hartree): -421.830135
Enthalpy at 298.15 K (Hartree): -421.829191
Free energy at 298.15 K (Hartree): -421.868238
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1743.4239424251
Atomization energy at 298.15 K (kcal/mol): -1754.181329212
Atomization enthalpy at 298.15 K (kcal/mol): -1763.66424522
Atomization free energy at 298.15 K (kcal/mol): -1626.841555351