Molecule SMILES: CN=C1C(=NCCO1)N
Rotational constants A, B, C (GHz): 2.49286, 1.56958, 1.00661
Dipole moment mu (Debye): 0.9541
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1178.7347
Zero-point vibrational energy (Hartree): 0.149085
Internal energy at 0 K (Hartree): -435.291578
Internal energy at 298.15 K (Hartree): -435.282829
Enthalpy at 298.15 K (Hartree): -435.281885
Free energy at 298.15 K (Hartree): -435.32538
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1718.8092743911
Atomization energy at 298.15 K (kcal/mol): -1729.316285087
Atomization enthalpy at 298.15 K (kcal/mol): -1739.3921971
Atomization free energy at 298.15 K (kcal/mol): -1596.526595561