Molecule SMILES: c1c([nH]cn1)CCCO
Rotational constants A, B, C (GHz): 5.5513, 0.6524, 0.6207
Dipole moment mu (Debye): 4.2163
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1774.7708
Zero-point vibrational energy (Hartree): 0.160726
Internal energy at 0 K (Hartree): -419.241518
Internal energy at 298.15 K (Hartree): -419.232373
Enthalpy at 298.15 K (Hartree): -419.231429
Free energy at 298.15 K (Hartree): -419.276817
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1836.0003451951
Atomization energy at 298.15 K (kcal/mol): -1847.1480425801
Atomization enthalpy at 298.15 K (kcal/mol): -1857.816950598
Atomization free energy at 298.15 K (kcal/mol): -1708.279673371