Molecule SMILES: CC12CC3OC1C2C3O
Rotational constants A, B, C (GHz): 2.56587, 1.76813, 1.46652
Dipole moment mu (Debye): 0.6957
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 980.2386
Zero-point vibrational energy (Hartree): 0.160906
Internal energy at 0 K (Hartree): -423.023589
Internal energy at 298.15 K (Hartree): -423.016111
Enthalpy at 298.15 K (Hartree): -423.015167
Free energy at 298.15 K (Hartree): -423.055006
Heat capacity at 298.15 K (cal/mol K): 30.575
Atomization energy at 0 K (kcal/mol): -1860.1230461731
Atomization energy at 298.15 K (kcal/mol): -1872.3174285701
Atomization enthalpy at 298.15 K (kcal/mol): -1882.9863365881
Atomization free energy at 298.15 K (kcal/mol): -1730.326574577