Molecule SMILES: N=C1NC=NC1C1CO1
Rotational constants A, B, C (GHz): 2.84896, 1.54147, 1.18704
Dipole moment mu (Debye): 2.8159
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1040.1095
Zero-point vibrational energy (Hartree): 0.12572
Internal energy at 0 K (Hartree): -434.059041
Internal energy at 298.15 K (Hartree): -434.051264
Enthalpy at 298.15 K (Hartree): -434.05032
Free energy at 298.15 K (Hartree): -434.091905
Heat capacity at 298.15 K (cal/mol K): 28.764
Atomization energy at 0 K (kcal/mol): -1573.232833972
Atomization energy at 298.15 K (kcal/mol): -1582.572677928
Atomization enthalpy at 298.15 K (kcal/mol): -1591.462597931
Atomization free energy at 298.15 K (kcal/mol): -1463.732513472