Molecule SMILES: C1CC=CC2OC2CO1
Rotational constants A, B, C (GHz): 2.25975, 1.90272, 1.31493
Dipole moment mu (Debye): 0.5767
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1021.9463
Zero-point vibrational energy (Hartree): 0.161047
Internal energy at 0 K (Hartree): -422.996052
Internal energy at 298.15 K (Hartree): -422.988432
Enthalpy at 298.15 K (Hartree): -422.987487
Free energy at 298.15 K (Hartree): -423.027983
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1842.8433308401
Atomization energy at 298.15 K (kcal/mol): -1854.9486069591
Atomization enthalpy at 298.15 K (kcal/mol): -1865.616887468
Atomization free energy at 298.15 K (kcal/mol): -1713.3693988701