Molecule SMILES: CC12CC(O)C1OCC2
Rotational constants A, B, C (GHz): 2.2957, 1.73282, 1.29558
Dipole moment mu (Debye): 2.5544
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1074.4282
Zero-point vibrational energy (Hartree): 0.183042
Internal energy at 0 K (Hartree): -424.22124
Internal energy at 298.15 K (Hartree): -424.212674
Enthalpy at 298.15 K (Hartree): -424.21173
Free energy at 298.15 K (Hartree): -424.254143
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -1983.8082076181
Atomization energy at 298.15 K (kcal/mol): -1997.096965711
Atomization enthalpy at 298.15 K (kcal/mol): -2008.951865739
Atomization free energy at 298.15 K (kcal/mol): -1841.573252624