Molecule SMILES: CC1CC(O)C2CC2O1
Rotational constants A, B, C (GHz): 2.46636, 1.48839, 1.04228
Dipole moment mu (Debye): 1.8498
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1197.9911
Zero-point vibrational energy (Hartree): 0.182875
Internal energy at 0 K (Hartree): -424.218111
Internal energy at 298.15 K (Hartree): -424.209416
Enthalpy at 298.15 K (Hartree): -424.208472
Free energy at 298.15 K (Hartree): -424.251083
Heat capacity at 298.15 K (cal/mol K): 34.204
Atomization energy at 0 K (kcal/mol): -1981.8447319571
Atomization energy at 298.15 K (kcal/mol): -1995.052541389
Atomization enthalpy at 298.15 K (kcal/mol): -2006.907441417
Atomization free energy at 298.15 K (kcal/mol): -1839.653075084