Molecule SMILES: C(=O)C(=N)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.83072, 1.25656, 0.91265
Dipole moment mu (Debye): 2.8708
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1214.6717
Zero-point vibrational energy (Hartree): 0.112553
Internal energy at 0 K (Hartree): -450.133122
Internal energy at 298.15 K (Hartree): -450.124363
Enthalpy at 298.15 K (Hartree): -450.123419
Free energy at 298.15 K (Hartree): -450.167135
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1471.115156857
Atomization energy at 298.15 K (kcal/mol): -1478.949606722
Atomization enthalpy at 298.15 K (kcal/mol): -1487.24653072
Atomization free energy at 298.15 K (kcal/mol): -1368.713218165