Molecule SMILES: CC12CC3OC1C3C2O
Rotational constants A, B, C (GHz): 2.47715, 1.84601, 1.45553
Dipole moment mu (Debye): 0.6509
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 970.8498
Zero-point vibrational energy (Hartree): 0.159977
Internal energy at 0 K (Hartree): -422.983706
Internal energy at 298.15 K (Hartree): -422.976097
Enthalpy at 298.15 K (Hartree): -422.975153
Free energy at 298.15 K (Hartree): -423.015294
Heat capacity at 298.15 K (cal/mol K): 30.872
Atomization energy at 0 K (kcal/mol): -1835.0961047261
Atomization energy at 298.15 K (kcal/mol): -1847.208283444
Atomization enthalpy at 298.15 K (kcal/mol): -1857.877191462
Atomization free energy at 298.15 K (kcal/mol): -1705.406937169