Molecule SMILES: NC1=NC2CC2O1
Rotational constants A, B, C (GHz): 6.64049, 2.55135, 2.12222
Dipole moment mu (Debye): 1.5272
Isotropic polarizability alpha (Bohr^3): 54.01
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 615.3852
Zero-point vibrational energy (Hartree): 0.104048
Internal energy at 0 K (Hartree): -340.637231
Internal energy at 298.15 K (Hartree): -340.631628
Enthalpy at 298.15 K (Hartree): -340.630684
Free energy at 298.15 K (Hartree): -340.666236
Heat capacity at 298.15 K (cal/mol K): 22.139
Atomization energy at 0 K (kcal/mol): -1265.186155836
Atomization energy at 298.15 K (kcal/mol): -1273.223918617
Atomization enthalpy at 298.15 K (kcal/mol): -1280.336105623
Atomization free energy at 298.15 K (kcal/mol): -1178.51210272