Molecule SMILES: CC1C2C3OC3(C=O)C12
Rotational constants A, B, C (GHz): 2.2935, 1.84698, 1.24256
Dipole moment mu (Debye): 2.6761
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1021.4638
Zero-point vibrational energy (Hartree): 0.134345
Internal energy at 0 K (Hartree): -421.777366
Internal energy at 298.15 K (Hartree): -421.769325
Enthalpy at 298.15 K (Hartree): -421.768381
Free energy at 298.15 K (Hartree): -421.810051
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1705.95851758
Atomization energy at 298.15 K (kcal/mol): -1716.022506922
Atomization enthalpy at 298.15 K (kcal/mol): -1725.50542293
Atomization free energy at 298.15 K (kcal/mol): -1590.328689168