Molecule SMILES: c1nc2c(o1)CCCN2
Rotational constants A, B, C (GHz): 3.4231, 1.59986, 1.1362
Dipole moment mu (Debye): 2.385
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1038.4351
Zero-point vibrational energy (Hartree): 0.140441
Internal energy at 0 K (Hartree): -418.049166
Internal energy at 298.15 K (Hartree): -418.042305
Enthalpy at 298.15 K (Hartree): -418.041361
Free energy at 298.15 K (Hartree): -418.080379
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1715.6403539411
Atomization energy at 298.15 K (kcal/mol): -1726.4441763941
Atomization enthalpy at 298.15 K (kcal/mol): -1735.927092402
Atomization free energy at 298.15 K (kcal/mol): -1598.726642115