Molecule SMILES: CC12CC(OCC1)C2O
Rotational constants A, B, C (GHz): 2.25731, 1.72699, 1.52712
Dipole moment mu (Debye): 1.8622
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1019.6706
Zero-point vibrational energy (Hartree): 0.184202
Internal energy at 0 K (Hartree): -424.220643
Internal energy at 298.15 K (Hartree): -424.212606
Enthalpy at 298.15 K (Hartree): -424.211662
Free energy at 298.15 K (Hartree): -424.252442
Heat capacity at 298.15 K (cal/mol K): 33.014
Atomization energy at 0 K (kcal/mol): -1983.4335847451
Atomization energy at 298.15 K (kcal/mol): -1997.054295099
Atomization enthalpy at 298.15 K (kcal/mol): -2008.909195127
Atomization free energy at 298.15 K (kcal/mol): -1840.505859815