Molecule SMILES: CC1(O)C2OCC12O
Rotational constants A, B, C (GHz): 2.77512, 2.30247, 1.6499
Dipole moment mu (Debye): 2.0083
Isotropic polarizability alpha (Bohr^3): 60.47
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 823.2167
Zero-point vibrational energy (Hartree): 0.128249
Internal energy at 0 K (Hartree): -420.818264
Internal energy at 298.15 K (Hartree): -420.810382
Enthalpy at 298.15 K (Hartree): -420.809438
Free energy at 298.15 K (Hartree): -420.849703
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1498.7945788471
Atomization energy at 298.15 K (kcal/mol): -1508.068534358
Atomization enthalpy at 298.15 K (kcal/mol): -1516.95908187
Atomization free energy at 298.15 K (kcal/mol): -1391.253968954