Molecule SMILES: c1c2c(oc1N)C=CC2
Rotational constants A, B, C (GHz): 5.00661, 1.25494, 1.01096
Dipole moment mu (Debye): 1.7541
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.1641
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1129.2452
Zero-point vibrational energy (Hartree): 0.126272
Internal energy at 0 K (Hartree): -400.77917
Internal energy at 298.15 K (Hartree): -400.771822
Enthalpy at 298.15 K (Hartree): -400.770877
Free energy at 298.15 K (Hartree): -400.810703
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1695.162225235
Atomization energy at 298.15 K (kcal/mol): -1704.77252557
Atomization enthalpy at 298.15 K (kcal/mol): -1713.661818064
Atomization free energy at 298.15 K (kcal/mol): -1585.442904094