Molecule SMILES: OC1C2CC(O)(C2)C1O
Rotational constants A, B, C (GHz): 2.50933, 1.74688, 1.30004
Dipole moment mu (Debye): 2.0086
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1007.3635
Zero-point vibrational energy (Hartree): 0.160121
Internal energy at 0 K (Hartree): -460.148398
Internal energy at 298.15 K (Hartree): -460.140344
Enthalpy at 298.15 K (Hartree): -460.1394
Free energy at 298.15 K (Hartree): -460.180368
Heat capacity at 298.15 K (cal/mol K): 32.812
Atomization energy at 0 K (kcal/mol): -1801.7659641911
Atomization energy at 298.15 K (kcal/mol): -1813.598273895
Atomization enthalpy at 298.15 K (kcal/mol): -1824.267181913
Atomization free energy at 298.15 K (kcal/mol): -1672.0604814