Molecule SMILES: C1C2OC1C1=C2NC=C1
Rotational constants A, B, C (GHz): 4.18542, 1.55905, 1.3551
Dipole moment mu (Debye): 2.6315
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 940.1753
Zero-point vibrational energy (Hartree): 0.127994
Internal energy at 0 K (Hartree): -400.714347
Internal energy at 298.15 K (Hartree): -400.708058
Enthalpy at 298.15 K (Hartree): -400.707114
Free energy at 298.15 K (Hartree): -400.745082
Heat capacity at 298.15 K (cal/mol K): 25.961
Atomization energy at 0 K (kcal/mol): -1654.485209328
Atomization energy at 298.15 K (kcal/mol): -1664.760041694
Atomization enthalpy at 298.15 K (kcal/mol): -1673.649961697
Atomization free energy at 298.15 K (kcal/mol): -1544.2651360051