Molecule SMILES: CCN=c1[nH]c(n[nH]1)O
Rotational constants A, B, C (GHz): 5.17718, 0.88111, 0.80727
Dipole moment mu (Debye): 1.7872
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1420.944
Zero-point vibrational energy (Hartree): 0.136684
Internal energy at 0 K (Hartree): -451.337202
Internal energy at 298.15 K (Hartree): -451.328265
Enthalpy at 298.15 K (Hartree): -451.327321
Free energy at 298.15 K (Hartree): -451.371364
Heat capacity at 298.15 K (cal/mol K): 32.778
Atomization energy at 0 K (kcal/mol): -1598.834573663
Atomization energy at 298.15 K (kcal/mol): -1608.334432414
Atomization enthalpy at 298.15 K (kcal/mol): -1617.817348422
Atomization free energy at 298.15 K (kcal/mol): -1483.1551720401