Molecule SMILES: CC12CC3C(OC1)C23O
Rotational constants A, B, C (GHz): 2.11709, 2.01342, 1.60045
Dipole moment mu (Debye): 1.0976
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 957.5762
Zero-point vibrational energy (Hartree): 0.159306
Internal energy at 0 K (Hartree): -422.993234
Internal energy at 298.15 K (Hartree): -422.985273
Enthalpy at 298.15 K (Hartree): -422.984329
Free energy at 298.15 K (Hartree): -423.025029
Heat capacity at 298.15 K (cal/mol K): 31.887
Atomization energy at 0 K (kcal/mol): -1841.075010478
Atomization energy at 298.15 K (kcal/mol): -1852.9663060281
Atomization enthalpy at 298.15 K (kcal/mol): -1863.635214046
Atomization free energy at 298.15 K (kcal/mol): -1711.5157372841