Molecule SMILES: CC1=COC(=N)O1
Rotational constants A, B, C (GHz): 6.92502, 2.25558, 1.71963
Dipole moment mu (Debye): 3.9101
Isotropic polarizability alpha (Bohr^3): 53.41
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 691.3594
Zero-point vibrational energy (Hartree): 0.090314
Internal energy at 0 K (Hartree): -360.537947
Internal energy at 298.15 K (Hartree): -360.531853
Enthalpy at 298.15 K (Hartree): -360.530908
Free energy at 298.15 K (Hartree): -360.56777
Heat capacity at 298.15 K (cal/mol K): 22.302
Atomization energy at 0 K (kcal/mol): -1215.155490775
Atomization energy at 298.15 K (kcal/mol): -1221.996593893
Atomization enthalpy at 298.15 K (kcal/mol): -1228.515157385
Atomization free energy at 298.15 K (kcal/mol): -1135.732304154