Molecule SMILES: OC1=NC(=CN1)C1CO1
Rotational constants A, B, C (GHz): 5.49423, 0.95941, 0.86123
Dipole moment mu (Debye): 2.3019
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1279.9319
Zero-point vibrational energy (Hartree): 0.11384
Internal energy at 0 K (Hartree): -453.961317
Internal energy at 298.15 K (Hartree): -453.95361
Enthalpy at 298.15 K (Hartree): -453.952666
Free energy at 298.15 K (Hartree): -453.993996
Heat capacity at 298.15 K (cal/mol K): 28.803
Atomization energy at 0 K (kcal/mol): -1524.181082951
Atomization energy at 298.15 K (kcal/mol): -1532.676299793
Atomization enthalpy at 298.15 K (kcal/mol): -1540.973223791
Atomization free energy at 298.15 K (kcal/mol): -1421.302237419