Molecule SMILES: CC(=N)OC1CC1O
Rotational constants A, B, C (GHz): 3.88969, 1.32913, 1.25917
Dipole moment mu (Debye): 2.1541
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1041.9939
Zero-point vibrational energy (Hartree): 0.140102
Internal energy at 0 K (Hartree): -400.980272
Internal energy at 298.15 K (Hartree): -400.971583
Enthalpy at 298.15 K (Hartree): -400.970639
Free energy at 298.15 K (Hartree): -401.01391
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1588.185118424
Atomization energy at 298.15 K (kcal/mol): -1597.841226916
Atomization enthalpy at 298.15 K (kcal/mol): -1607.324770433
Atomization free energy at 298.15 K (kcal/mol): -1475.286836689