Molecule SMILES: NC1=NNC=C1C1CO1
Rotational constants A, B, C (GHz): 3.11079, 1.28971, 0.96932
Dipole moment mu (Debye): 0.2134
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1174.335
Zero-point vibrational energy (Hartree): 0.126257
Internal energy at 0 K (Hartree): -434.058051
Internal energy at 298.15 K (Hartree): -434.04998
Enthalpy at 298.15 K (Hartree): -434.049036
Free energy at 298.15 K (Hartree): -434.091207
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1572.611600062
Atomization energy at 298.15 K (kcal/mol): -1581.766956372
Atomization enthalpy at 298.15 K (kcal/mol): -1590.656876375
Atomization free energy at 298.15 K (kcal/mol): -1463.29451219