Molecule SMILES: CC1OC2CC2(C)C1=O
Rotational constants A, B, C (GHz): 2.50136, 1.66538, 1.19549
Dipole moment mu (Debye): 1.8696
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1090.9271
Zero-point vibrational energy (Hartree): 0.157775
Internal energy at 0 K (Hartree): -423.042824
Internal energy at 298.15 K (Hartree): -423.033919
Enthalpy at 298.15 K (Hartree): -423.032975
Free energy at 298.15 K (Hartree): -423.076361
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1872.1931817881
Atomization energy at 298.15 K (kcal/mol): -1883.4921088421
Atomization enthalpy at 298.15 K (kcal/mol): -1894.16101686
Atomization free energy at 298.15 K (kcal/mol): -1743.7270292721