Molecule SMILES: c1nc2c(o1)CCCC2
Rotational constants A, B, C (GHz): 3.35519, 1.55003, 1.1072
Dipole moment mu (Debye): 1.9439
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1076.8019
Zero-point vibrational energy (Hartree): 0.151944
Internal energy at 0 K (Hartree): -402.00968
Internal energy at 298.15 K (Hartree): -402.002787
Enthalpy at 298.15 K (Hartree): -402.001843
Free energy at 298.15 K (Hartree): -402.040955
Heat capacity at 298.15 K (cal/mol K): 27.533
Atomization energy at 0 K (kcal/mol): -1839.4667049111
Atomization energy at 298.15 K (kcal/mol): -1851.1396273291
Atomization enthalpy at 298.15 K (kcal/mol): -1861.215539342
Atomization free energy at 298.15 K (kcal/mol): -1716.2145246761