Molecule SMILES: CC1=NC(=N)C(C)=CO1
Rotational constants A, B, C (GHz): 3.20239, 1.38603, 0.979
Dipole moment mu (Debye): 3.2935
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1192.4011
Zero-point vibrational energy (Hartree): 0.1363
Internal energy at 0 K (Hartree): -418.058796
Internal energy at 298.15 K (Hartree): -418.050282
Enthalpy at 298.15 K (Hartree): -418.049338
Free energy at 298.15 K (Hartree): -418.091991
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1721.683265611
Atomization energy at 298.15 K (kcal/mol): -1731.449815687
Atomization enthalpy at 298.15 K (kcal/mol): -1740.932731695
Atomization free energy at 298.15 K (kcal/mol): -1606.013276623