Molecule SMILES: CC1(O)CC2OCC12
Rotational constants A, B, C (GHz): 3.6199, 1.81305, 1.64663
Dipole moment mu (Debye): 1.544
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 862.6742
Zero-point vibrational energy (Hartree): 0.153044
Internal energy at 0 K (Hartree): -384.903122
Internal energy at 298.15 K (Hartree): -384.895498
Enthalpy at 298.15 K (Hartree): -384.894554
Free energy at 298.15 K (Hartree): -384.934967
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1688.3769704181
Atomization energy at 298.15 K (kcal/mol): -1699.590556248
Atomization enthalpy at 298.15 K (kcal/mol): -1709.66709577
Atomization free energy at 298.15 K (kcal/mol): -1567.976191079