Molecule SMILES: c1c2n(c(n1)O)CC=C2
Rotational constants A, B, C (GHz): 3.39667, 1.70579, 1.14364
Dipole moment mu (Debye): 2.2844
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 992.9326
Zero-point vibrational energy (Hartree): 0.116178
Internal energy at 0 K (Hartree): -416.858418
Internal energy at 298.15 K (Hartree): -416.851728
Enthalpy at 298.15 K (Hartree): -416.850784
Free energy at 298.15 K (Hartree): -416.889374
Heat capacity at 298.15 K (cal/mol K): 26.483
Atomization energy at 0 K (kcal/mol): -1596.286887123
Atomization energy at 298.15 K (kcal/mol): -1605.420908127
Atomization enthalpy at 298.15 K (kcal/mol): -1613.717832125
Atomization free energy at 298.15 K (kcal/mol): -1492.582867256