Molecule SMILES: CCC1=C(C)NC(=N)O1
Rotational constants A, B, C (GHz): 2.25427, 1.39785, 0.91449
Dipole moment mu (Debye): 3.7872
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1308.7399
Zero-point vibrational energy (Hartree): 0.158611
Internal energy at 0 K (Hartree): -419.252607
Internal energy at 298.15 K (Hartree): -419.242935
Enthalpy at 298.15 K (Hartree): -419.241991
Free energy at 298.15 K (Hartree): -419.287478
Heat capacity at 298.15 K (cal/mol K): 34.929
Atomization energy at 0 K (kcal/mol): -1842.9587924961
Atomization energy at 298.15 K (kcal/mol): -1853.7757926381
Atomization enthalpy at 298.15 K (kcal/mol): -1864.444700656
Atomization free energy at 298.15 K (kcal/mol): -1714.9695468201