Molecule SMILES: CC(O)C1OC2CC12
Rotational constants A, B, C (GHz): 3.97356, 1.54365, 1.29449
Dipole moment mu (Debye): 1.1004
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 984.4525
Zero-point vibrational energy (Hartree): 0.152748
Internal energy at 0 K (Hartree): -384.891641
Internal energy at 298.15 K (Hartree): -384.883677
Enthalpy at 298.15 K (Hartree): -384.882732
Free energy at 298.15 K (Hartree): -384.923887
Heat capacity at 298.15 K (cal/mol K): 30.265
Atomization energy at 0 K (kcal/mol): -1681.172539589
Atomization energy at 298.15 K (kcal/mol): -1692.172772359
Atomization enthalpy at 298.15 K (kcal/mol): -1702.248684372
Atomization free energy at 298.15 K (kcal/mol): -1561.023391359