Molecule SMILES: CCN1N=COC1=N
Rotational constants A, B, C (GHz): 3.44239, 1.94789, 1.37051
Dipole moment mu (Debye): 1.4148
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 895.4842
Zero-point vibrational energy (Hartree): 0.119613
Internal energy at 0 K (Hartree): -395.991823
Internal energy at 298.15 K (Hartree): -395.984273
Enthalpy at 298.15 K (Hartree): -395.983329
Free energy at 298.15 K (Hartree): -396.025028
Heat capacity at 298.15 K (cal/mol K): 26.879
Atomization energy at 0 K (kcal/mol): -1434.900984958
Atomization energy at 298.15 K (kcal/mol): -1443.494093204
Atomization enthalpy at 298.15 K (kcal/mol): -1451.791644711
Atomization free energy at 298.15 K (kcal/mol): -1334.741763432