Molecule SMILES: CC1N=C(N)OCC1O
Rotational constants A, B, C (GHz): 2.46214, 1.50128, 1.13808
Dipole moment mu (Debye): 1.2452
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1132.3318
Zero-point vibrational energy (Hartree): 0.160213
Internal energy at 0 K (Hartree): -456.368644
Internal energy at 298.15 K (Hartree): -456.359674
Enthalpy at 298.15 K (Hartree): -456.35873
Free energy at 298.15 K (Hartree): -456.402094
Heat capacity at 298.15 K (cal/mol K): 34.25
Atomization energy at 0 K (kcal/mol): -1779.097201566
Atomization energy at 298.15 K (kcal/mol): -1790.354085517
Atomization enthalpy at 298.15 K (kcal/mol): -1801.022993535
Atomization free energy at 298.15 K (kcal/mol): -1649.960241929