Molecule SMILES: C(=N)NC(=N)C#N
Rotational constants A, B, C (GHz): 7.00256, 1.50522, 1.23891
Dipole moment mu (Debye): 1.8946
Isotropic polarizability alpha (Bohr^3): 58.92
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 871.044
Zero-point vibrational energy (Hartree): 0.079516
Internal energy at 0 K (Hartree): -335.632054
Internal energy at 298.15 K (Hartree): -335.625156
Enthalpy at 298.15 K (Hartree): -335.624212
Free energy at 298.15 K (Hartree): -335.663291
Heat capacity at 298.15 K (cal/mol K): 23.481
Atomization energy at 0 K (kcal/mol): -1101.405051818
Atomization energy at 298.15 K (kcal/mol): -1106.852457447
Atomization enthalpy at 298.15 K (kcal/mol): -1112.778652443
Atomization free energy at 298.15 K (kcal/mol): -1029.142370396