Molecule SMILES: C1C=Cc2n1nc(n2)O
Rotational constants A, B, C (GHz): 5.25071, 1.33722, 1.07296
Dipole moment mu (Debye): 3.6438
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1036.9968
Zero-point vibrational energy (Hartree): 0.104442
Internal energy at 0 K (Hartree): -432.902584
Internal energy at 298.15 K (Hartree): -432.896078
Enthalpy at 298.15 K (Hartree): -432.895134
Free energy at 298.15 K (Hartree): -432.933444
Heat capacity at 298.15 K (cal/mol K): 25.383
Atomization energy at 0 K (kcal/mol): -1475.397278273
Atomization energy at 298.15 K (kcal/mol): -1483.75758068
Atomization enthalpy at 298.15 K (kcal/mol): -1491.461508673
Atomization free energy at 298.15 K (kcal/mol): -1378.010391509