Molecule SMILES: CN=C1C=CNC(O)=C1
Rotational constants A, B, C (GHz): 3.78503, 1.1168, 0.86704
Dipole moment mu (Debye): 4.275
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.1819
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1297.0886
Zero-point vibrational energy (Hartree): 0.13688
Internal energy at 0 K (Hartree): -418.04268
Internal energy at 298.15 K (Hartree): -418.034163
Enthalpy at 298.15 K (Hartree): -418.033219
Free energy at 298.15 K (Hartree): -418.075666
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1711.570330567
Atomization energy at 298.15 K (kcal/mol): -1721.334998116
Atomization enthalpy at 298.15 K (kcal/mol): -1730.817914124
Atomization free energy at 298.15 K (kcal/mol): -1595.769192198