Molecule SMILES: c1nc2c(o1)CCC=C2
Rotational constants A, B, C (GHz): 3.61719, 1.60726, 1.14038
Dipole moment mu (Debye): 2.0973
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1020.0242
Zero-point vibrational energy (Hartree): 0.127945
Internal energy at 0 K (Hartree): -400.800094
Internal energy at 298.15 K (Hartree): -400.793495
Enthalpy at 298.15 K (Hartree): -400.79255
Free energy at 298.15 K (Hartree): -400.831062
Heat capacity at 298.15 K (cal/mol K): 26.156
Atomization energy at 0 K (kcal/mol): -1708.2922235511
Atomization energy at 298.15 K (kcal/mol): -1718.3725281271
Atomization enthalpy at 298.15 K (kcal/mol): -1727.261820621
Atomization free energy at 298.15 K (kcal/mol): -1598.2183598251