Molecule SMILES: CC1(O)CC2OCCC12
Rotational constants A, B, C (GHz): 2.90397, 1.39895, 1.23567
Dipole moment mu (Debye): 1.7732
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1106.4932
Zero-point vibrational energy (Hartree): 0.182969
Internal energy at 0 K (Hartree): -424.22486
Internal energy at 298.15 K (Hartree): -424.216445
Enthalpy at 298.15 K (Hartree): -424.215501
Free energy at 298.15 K (Hartree): -424.257569
Heat capacity at 298.15 K (cal/mol K): 33.672
Atomization energy at 0 K (kcal/mol): -1986.079790198
Atomization energy at 298.15 K (kcal/mol): -1999.46330215
Atomization enthalpy at 298.15 K (kcal/mol): -2011.318202178
Atomization free energy at 298.15 K (kcal/mol): -1843.7230984581