Molecule SMILES: CCC12CC(CO)(C1)O2
Rotational constants A, B, C (GHz): 3.85796, 0.9691, 0.95353
Dipole moment mu (Debye): 2.3051
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1359.777
Zero-point vibrational energy (Hartree): 0.181013
Internal energy at 0 K (Hartree): -424.168447
Internal energy at 298.15 K (Hartree): -424.159121
Enthalpy at 298.15 K (Hartree): -424.158177
Free energy at 298.15 K (Hartree): -424.202619
Heat capacity at 298.15 K (cal/mol K): 35.403
Atomization energy at 0 K (kcal/mol): -1950.6801249811
Atomization energy at 298.15 K (kcal/mol): -1963.4919762341
Atomization enthalpy at 298.15 K (kcal/mol): -1975.3468762621
Atomization free energy at 298.15 K (kcal/mol): -1809.2414789081