Molecule SMILES: C1COC=N1
Rotational constants A, B, C (GHz): 8.50694, 8.12007, 4.38248
Dipole moment mu (Debye): 1.6299
Isotropic polarizability alpha (Bohr^3): 38.7
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 315.6279
Zero-point vibrational energy (Hartree): 0.081779
Internal energy at 0 K (Hartree): -247.215049
Internal energy at 298.15 K (Hartree): -247.210764
Enthalpy at 298.15 K (Hartree): -247.20982
Free energy at 298.15 K (Hartree): -247.242343
Heat capacity at 298.15 K (cal/mol K): 14.168
Atomization energy at 0 K (kcal/mol): -956.906044352
Atomization energy at 298.15 K (kcal/mol): -963.104578254
Atomization enthalpy at 298.15 K (kcal/mol): -968.439032263
Atomization free energy at 298.15 K (kcal/mol): -894.406147952