Molecule SMILES: CC12CC(C1)(O2)C1CO1
Rotational constants A, B, C (GHz): 4.27402, 1.07627, 1.06924
Dipole moment mu (Debye): 2.5581
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1215.9495
Zero-point vibrational energy (Hartree): 0.157577
Internal energy at 0 K (Hartree): -422.942157
Internal energy at 298.15 K (Hartree): -422.933782
Enthalpy at 298.15 K (Hartree): -422.932838
Free energy at 298.15 K (Hartree): -422.975376
Heat capacity at 298.15 K (cal/mol K): 32.046
Atomization energy at 0 K (kcal/mol): -1809.0237332851
Atomization energy at 298.15 K (kcal/mol): -1820.6552401091
Atomization enthalpy at 298.15 K (kcal/mol): -1831.324148127
Atomization free energy at 298.15 K (kcal/mol): -1680.358032907