Molecule SMILES: C1C2N1C=NC21COC1
Rotational constants A, B, C (GHz): 3.77331, 1.40132, 1.26584
Dipole moment mu (Debye): 2.2911
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1012.0795
Zero-point vibrational energy (Hartree): 0.13786
Internal energy at 0 K (Hartree): -417.959682
Internal energy at 298.15 K (Hartree): -417.952597
Enthalpy at 298.15 K (Hartree): -417.951652
Free energy at 298.15 K (Hartree): -417.991616
Heat capacity at 298.15 K (cal/mol K): 27.293
Atomization energy at 0 K (kcal/mol): -1659.488338585
Atomization energy at 298.15 K (kcal/mol): -1670.1515990221
Atomization enthalpy at 298.15 K (kcal/mol): -1679.633887521
Atomization free energy at 298.15 K (kcal/mol): -1543.027060748