Molecule SMILES: COC1CN=C(N)O1
Rotational constants A, B, C (GHz): 4.08283, 1.57289, 1.24576
Dipole moment mu (Debye): 2.3269
Isotropic polarizability alpha (Bohr^3): 62.43
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 976.2756
Zero-point vibrational energy (Hartree): 0.131562
Internal energy at 0 K (Hartree): -417.0787
Internal energy at 298.15 K (Hartree): -417.070888
Enthalpy at 298.15 K (Hartree): -417.069944
Free energy at 298.15 K (Hartree): -417.111031
Heat capacity at 298.15 K (cal/mol K): 28.445
Atomization energy at 0 K (kcal/mol): -1501.3454029321
Atomization energy at 298.15 K (kcal/mol): -1510.662656564
Atomization enthalpy at 298.15 K (kcal/mol): -1519.553204076
Atomization free energy at 298.15 K (kcal/mol): -1394.0043409011