Molecule SMILES: NC1=NCCOC1=N
Rotational constants A, B, C (GHz): 3.169, 2.33413, 1.41486
Dipole moment mu (Debye): 1.0787
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 847.092
Zero-point vibrational energy (Hartree): 0.121696
Internal energy at 0 K (Hartree): -396.007666
Internal energy at 298.15 K (Hartree): -396.00072
Enthalpy at 298.15 K (Hartree): -395.999776
Free energy at 298.15 K (Hartree): -396.038641
Heat capacity at 298.15 K (cal/mol K): 26.797
Atomization energy at 0 K (kcal/mol): -1444.842610045
Atomization energy at 298.15 K (kcal/mol): -1453.814733727
Atomization enthalpy at 298.15 K (kcal/mol): -1462.112285234
Atomization free energy at 298.15 K (kcal/mol): -1343.284043449