Molecule SMILES: c1c2c(n[nH]1)OCC=C2
Rotational constants A, B, C (GHz): 3.7581, 1.65025, 1.16493
Dipole moment mu (Debye): 2.9654
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 984.8151
Zero-point vibrational energy (Hartree): 0.116485
Internal energy at 0 K (Hartree): -416.832356
Internal energy at 298.15 K (Hartree): -416.825714
Enthalpy at 298.15 K (Hartree): -416.82477
Free energy at 298.15 K (Hartree): -416.863356
Heat capacity at 298.15 K (cal/mol K): 26.144
Atomization energy at 0 K (kcal/mol): -1579.932747565
Atomization energy at 298.15 K (kcal/mol): -1589.096889001
Atomization enthalpy at 298.15 K (kcal/mol): -1597.393812999
Atomization free energy at 298.15 K (kcal/mol): -1476.256338094