Molecule SMILES: CC1COC(=O)O1
Rotational constants A, B, C (GHz): 5.93197, 2.23861, 1.73449
Dipole moment mu (Debye): 5.2552
Isotropic polarizability alpha (Bohr^3): 50.06
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 700.9639
Zero-point vibrational energy (Hartree): 0.102611
Internal energy at 0 K (Hartree): -381.648857
Internal energy at 298.15 K (Hartree): -381.642579
Enthalpy at 298.15 K (Hartree): -381.641635
Free energy at 298.15 K (Hartree): -381.679327
Heat capacity at 298.15 K (cal/mol K): 22.184
Atomization energy at 0 K (kcal/mol): -1296.6808325461
Atomization energy at 298.15 K (kcal/mol): -1304.295026752
Atomization enthalpy at 298.15 K (kcal/mol): -1311.407213758
Atomization free energy at 298.15 K (kcal/mol): -1211.030246609