Molecule SMILES: CN=C(N)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.32343, 1.32715, 0.86433
Dipole moment mu (Debye): 2.8653
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1304.0301
Zero-point vibrational energy (Hartree): 0.135771
Internal energy at 0 K (Hartree): -451.359413
Internal energy at 298.15 K (Hartree): -451.350035
Enthalpy at 298.15 K (Hartree): -451.34909
Free energy at 298.15 K (Hartree): -451.393839
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -1612.772176062
Atomization energy at 298.15 K (kcal/mol): -1621.995303344
Atomization enthalpy at 298.15 K (kcal/mol): -1631.477591843
Atomization free energy at 298.15 K (kcal/mol): -1497.258436815