Molecule SMILES: CC(O)CN1C=NC=N1
Rotational constants A, B, C (GHz): 4.35033, 0.97522, 0.83943
Dipole moment mu (Debye): 4.5076
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1363.9008
Zero-point vibrational energy (Hartree): 0.148883
Internal energy at 0 K (Hartree): -435.289715
Internal energy at 298.15 K (Hartree): -435.280992
Enthalpy at 298.15 K (Hartree): -435.280048
Free energy at 298.15 K (Hartree): -435.324908
Heat capacity at 298.15 K (cal/mol K): 31.4
Atomization energy at 0 K (kcal/mol): -1717.640225124
Atomization energy at 298.15 K (kcal/mol): -1728.1635510541
Atomization enthalpy at 298.15 K (kcal/mol): -1738.239463067
Atomization free energy at 298.15 K (kcal/mol): -1596.230411313