Molecule SMILES: CC1C2C3OC1(CO)C23
Rotational constants A, B, C (GHz): 2.59244, 1.67281, 1.32676
Dipole moment mu (Debye): 2.1328
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1026.5006
Zero-point vibrational energy (Hartree): 0.158647
Internal energy at 0 K (Hartree): -422.957559
Internal energy at 298.15 K (Hartree): -422.949344
Enthalpy at 298.15 K (Hartree): -422.9484
Free energy at 298.15 K (Hartree): -422.990173
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -1818.6886269031
Atomization energy at 298.15 K (kcal/mol): -1830.420535167
Atomization enthalpy at 298.15 K (kcal/mol): -1841.089443185
Atomization free energy at 298.15 K (kcal/mol): -1689.6432835801