Molecule SMILES: CC1COC1=N
Rotational constants A, B, C (GHz): 5.19024, 3.89243, 2.45819
Dipole moment mu (Debye): 2.5239
Isotropic polarizability alpha (Bohr^3): 50.92
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 537.9634
Zero-point vibrational energy (Hartree): 0.108616
Internal energy at 0 K (Hartree): -286.493052
Internal energy at 298.15 K (Hartree): -286.487128
Enthalpy at 298.15 K (Hartree): -286.486184
Free energy at 298.15 K (Hartree): -286.522434
Heat capacity at 298.15 K (cal/mol K): 21.067
Atomization energy at 0 K (kcal/mol): -1227.164758017
Atomization energy at 298.15 K (kcal/mol): -1235.001090409
Atomization enthalpy at 298.15 K (kcal/mol): -1242.113904924
Atomization free energy at 298.15 K (kcal/mol): -1143.477020232