Molecule SMILES: CC12CC3(COC3C1)O2
Rotational constants A, B, C (GHz): 3.70038, 1.49027, 1.34939
Dipole moment mu (Debye): 2.654
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1011.2044
Zero-point vibrational energy (Hartree): 0.159589
Internal energy at 0 K (Hartree): -422.961476
Internal energy at 298.15 K (Hartree): -422.954133
Enthalpy at 298.15 K (Hartree): -422.953189
Free energy at 298.15 K (Hartree): -422.992701
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1821.1465796561
Atomization energy at 298.15 K (kcal/mol): -1833.4256757681
Atomization enthalpy at 298.15 K (kcal/mol): -1844.0945837861
Atomization free energy at 298.15 K (kcal/mol): -1691.2296263321