Molecule SMILES: NC1=C(N=CN1)C1CO1
Rotational constants A, B, C (GHz): 3.20833, 1.41135, 1.04822
Dipole moment mu (Debye): 3.3204
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1102.8048
Zero-point vibrational energy (Hartree): 0.126602
Internal energy at 0 K (Hartree): -434.07546
Internal energy at 298.15 K (Hartree): -434.067644
Enthalpy at 298.15 K (Hartree): -434.0667
Free energy at 298.15 K (Hartree): -434.108091
Heat capacity at 298.15 K (cal/mol K): 29.558
Atomization energy at 0 K (kcal/mol): -1583.535904243
Atomization energy at 298.15 K (kcal/mol): -1592.851275348
Atomization enthalpy at 298.15 K (kcal/mol): -1601.741195351
Atomization free energy at 298.15 K (kcal/mol): -1473.889374146