Molecule SMILES: CC1N=C(N)OC1CO
Rotational constants A, B, C (GHz): 2.06514, 1.52319, 0.96844
Dipole moment mu (Debye): 1.841
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1235.2945
Zero-point vibrational energy (Hartree): 0.160107
Internal energy at 0 K (Hartree): -456.368247
Internal energy at 298.15 K (Hartree): -456.359077
Enthalpy at 298.15 K (Hartree): -456.358133
Free energy at 298.15 K (Hartree): -456.402425
Heat capacity at 298.15 K (cal/mol K): 34.399
Atomization energy at 0 K (kcal/mol): -1778.848080493
Atomization energy at 298.15 K (kcal/mol): -1789.979462644
Atomization enthalpy at 298.15 K (kcal/mol): -1800.648370662
Atomization free energy at 298.15 K (kcal/mol): -1650.167947408