Molecule SMILES: CC1OC=NC2CC2O1
Rotational constants A, B, C (GHz): 2.88885, 1.61582, 1.13637
Dipole moment mu (Debye): 1.8097
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1079.8592
Zero-point vibrational energy (Hartree): 0.148368
Internal energy at 0 K (Hartree): -439.074965
Internal energy at 298.15 K (Hartree): -439.067157
Enthalpy at 298.15 K (Hartree): -439.066212
Free energy at 298.15 K (Hartree): -439.10722
Heat capacity at 298.15 K (cal/mol K): 30.324
Atomization energy at 0 K (kcal/mol): -1743.7577772131
Atomization energy at 298.15 K (kcal/mol): -1754.8559013871
Atomization enthalpy at 298.15 K (kcal/mol): -1764.931185891
Atomization free energy at 298.15 K (kcal/mol): -1620.864532126