Molecule SMILES: CC1OC(=N)C=C1N
Rotational constants A, B, C (GHz): 3.48441, 1.84237, 1.28554
Dipole moment mu (Debye): 5.3457
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 937.5218
Zero-point vibrational energy (Hartree): 0.131638
Internal energy at 0 K (Hartree): -379.957341
Internal energy at 298.15 K (Hartree): -379.949711
Enthalpy at 298.15 K (Hartree): -379.948766
Free energy at 298.15 K (Hartree): -379.988923
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1561.867390964
Atomization energy at 298.15 K (kcal/mol): -1571.299478743
Atomization enthalpy at 298.15 K (kcal/mol): -1580.189398746
Atomization free energy at 298.15 K (kcal/mol): -1454.312348364