Molecule SMILES: CC12C3C1C(=O)C3C2O
Rotational constants A, B, C (GHz): 2.60581, 1.66631, 1.31789
Dipole moment mu (Debye): 3.3471
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1005.6862
Zero-point vibrational energy (Hartree): 0.135089
Internal energy at 0 K (Hartree): -421.801002
Internal energy at 298.15 K (Hartree): -421.79301
Enthalpy at 298.15 K (Hartree): -421.792066
Free energy at 298.15 K (Hartree): -421.833258
Heat capacity at 298.15 K (cal/mol K): 30.922
Atomization energy at 0 K (kcal/mol): -1720.7903203041
Atomization energy at 298.15 K (kcal/mol): -1730.885057587
Atomization enthalpy at 298.15 K (kcal/mol): -1740.367973595
Atomization free energy at 298.15 K (kcal/mol): -1604.8912905311