Molecule SMILES: CN=c1cnc(n[nH]1)O
Rotational constants A, B, C (GHz): 5.07819, 1.07175, 0.88992
Dipole moment mu (Debye): 0.2057
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1362
Electronic spatial extent r2 (Bohr^2): 1241.8951
Zero-point vibrational energy (Hartree): 0.113634
Internal energy at 0 K (Hartree): -450.128266
Internal energy at 298.15 K (Hartree): -450.120269
Enthalpy at 298.15 K (Hartree): -450.119324
Free energy at 298.15 K (Hartree): -450.160859
Heat capacity at 298.15 K (cal/mol K): 29.7
Atomization energy at 0 K (kcal/mol): -1468.067973153
Atomization energy at 298.15 K (kcal/mol): -1476.380584876
Atomization enthalpy at 298.15 K (kcal/mol): -1484.676881365
Atomization free energy at 298.15 K (kcal/mol): -1364.774971681