Molecule SMILES: N=COCC1=NOC=N1
Rotational constants A, B, C (GHz): 4.47122, 0.94985, 0.8346
Dipole moment mu (Debye): 3.7282
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1305.7416
Zero-point vibrational energy (Hartree): 0.101583
Internal energy at 0 K (Hartree): -469.990125
Internal energy at 298.15 K (Hartree): -469.982307
Enthalpy at 298.15 K (Hartree): -469.981363
Free energy at 298.15 K (Hartree): -470.024151
Heat capacity at 298.15 K (cal/mol K): 26.817
Atomization energy at 0 K (kcal/mol): -1393.654190879
Atomization energy at 298.15 K (kcal/mol): -1401.190573969
Atomization enthalpy at 298.15 K (kcal/mol): -1408.894501962
Atomization free energy at 298.15 K (kcal/mol): -1297.9979739371