Molecule SMILES: CC1C2C3CC2(O3)C1=O
Rotational constants A, B, C (GHz): 2.7022, 1.63248, 1.26434
Dipole moment mu (Debye): 3.4626
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1020.2354
Zero-point vibrational energy (Hartree): 0.134247
Internal energy at 0 K (Hartree): -421.688968
Internal energy at 298.15 K (Hartree): -421.681208
Enthalpy at 298.15 K (Hartree): -421.680264
Free energy at 298.15 K (Hartree): -421.721157
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1650.4879769981
Atomization energy at 298.15 K (kcal/mol): -1660.7282963691
Atomization enthalpy at 298.15 K (kcal/mol): -1670.2112123771
Atomization free energy at 298.15 K (kcal/mol): -1534.5469041221