Molecule SMILES: CC1(C)C2COC2C1=O
Rotational constants A, B, C (GHz): 2.33636, 1.65392, 1.33483
Dipole moment mu (Debye): 3.6909
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1052.4401
Zero-point vibrational energy (Hartree): 0.157881
Internal energy at 0 K (Hartree): -423.006933
Internal energy at 298.15 K (Hartree): -422.998161
Enthalpy at 298.15 K (Hartree): -422.997217
Free energy at 298.15 K (Hartree): -423.04033
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1849.6712562691
Atomization energy at 298.15 K (kcal/mol): -1861.05364202
Atomization enthalpy at 298.15 K (kcal/mol): -1871.722550038
Atomization free energy at 298.15 K (kcal/mol): -1721.117252493