Molecule SMILES: CC12C(O)C3(C)C1OC23
Rotational constants A, B, C (GHz): 2.2267, 1.94551, 1.242
Dipole moment mu (Debye): 2.4709
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1054.2544
Zero-point vibrational energy (Hartree): 0.156887
Internal energy at 0 K (Hartree): -422.941343
Internal energy at 298.15 K (Hartree): -422.93261
Enthalpy at 298.15 K (Hartree): -422.931666
Free energy at 298.15 K (Hartree): -422.974019
Heat capacity at 298.15 K (cal/mol K): 33.682
Atomization energy at 0 K (kcal/mol): -1808.5129409591
Atomization energy at 298.15 K (kcal/mol): -1819.919799561
Atomization enthalpy at 298.15 K (kcal/mol): -1830.588707579
Atomization free energy at 298.15 K (kcal/mol): -1679.506503194