Molecule SMILES: CC1OC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.72185, 2.56241, 1.7482
Dipole moment mu (Debye): 1.2472
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 815.9125
Zero-point vibrational energy (Hartree): 0.154067
Internal energy at 0 K (Hartree): -384.920762
Internal energy at 298.15 K (Hartree): -384.913473
Enthalpy at 298.15 K (Hartree): -384.912529
Free energy at 298.15 K (Hartree): -384.951691
Heat capacity at 298.15 K (cal/mol K): 29.174
Atomization energy at 0 K (kcal/mol): -1699.4462291781
Atomization energy at 298.15 K (kcal/mol): -1710.870030523
Atomization enthalpy at 298.15 K (kcal/mol): -1720.946570045
Atomization free energy at 298.15 K (kcal/mol): -1578.470651595