Molecule SMILES: CC12CC3COC1C3O2
Rotational constants A, B, C (GHz): 3.04589, 1.7058, 1.59456
Dipole moment mu (Debye): 1.0282
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 938.226
Zero-point vibrational energy (Hartree): 0.161395
Internal energy at 0 K (Hartree): -423.015069
Internal energy at 298.15 K (Hartree): -423.008129
Enthalpy at 298.15 K (Hartree): -423.007185
Free energy at 298.15 K (Hartree): -423.045976
Heat capacity at 298.15 K (cal/mol K): 28.852
Atomization energy at 0 K (kcal/mol): -1854.7766694931
Atomization energy at 298.15 K (kcal/mol): -1867.3086517321
Atomization enthalpy at 298.15 K (kcal/mol): -1877.97755975
Atomization free energy at 298.15 K (kcal/mol): -1724.6601683071