Molecule SMILES: NC1=NC(=N)C=CO1
Rotational constants A, B, C (GHz): 3.97374, 2.02386, 1.34174
Dipole moment mu (Debye): 4.7878
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 845.3079
Zero-point vibrational energy (Hartree): 0.098156
Internal energy at 0 K (Hartree): -394.821934
Internal energy at 298.15 K (Hartree): -394.815333
Enthalpy at 298.15 K (Hartree): -394.814388
Free energy at 298.15 K (Hartree): -394.852574
Heat capacity at 298.15 K (cal/mol K): 25.263
Atomization energy at 0 K (kcal/mol): -1328.636728371
Atomization energy at 298.15 K (kcal/mol): -1336.04823717
Atomization enthalpy at 298.15 K (kcal/mol): -1343.159169158
Atomization free energy at 298.15 K (kcal/mol): -1240.238908032