Molecule SMILES: C1Cn2c1c(nc2O)N
Rotational constants A, B, C (GHz): 2.15457, 1.96519, 1.04678
Dipole moment mu (Debye): 1.6699
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.1681
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1093.135
Zero-point vibrational energy (Hartree): 0.126733
Internal energy at 0 K (Hartree): -434.066037
Internal energy at 298.15 K (Hartree): -434.058055
Enthalpy at 298.15 K (Hartree): -434.057111
Free energy at 298.15 K (Hartree): -434.098704
Heat capacity at 298.15 K (cal/mol K): 29.947
Atomization energy at 0 K (kcal/mol): -1577.622886936
Atomization energy at 298.15 K (kcal/mol): -1586.8340915471
Atomization enthalpy at 298.15 K (kcal/mol): -1595.72401155
Atomization free energy at 298.15 K (kcal/mol): -1467.998947163