Molecule SMILES: CC12CC(C1)OCCO2
Rotational constants A, B, C (GHz): 2.71366, 1.6845, 1.2962
Dipole moment mu (Debye): 0.497
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1052.8195
Zero-point vibrational energy (Hartree): 0.1837
Internal energy at 0 K (Hartree): -424.210615
Internal energy at 298.15 K (Hartree): -424.202775
Enthalpy at 298.15 K (Hartree): -424.201831
Free energy at 298.15 K (Hartree): -424.242185
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1977.1409244931
Atomization energy at 298.15 K (kcal/mol): -1990.88525412
Atomization enthalpy at 298.15 K (kcal/mol): -2002.7401541481
Atomization free energy at 298.15 K (kcal/mol): -1834.0695000021