Molecule SMILES: c1c(cn[nH]1)CCCO
Rotational constants A, B, C (GHz): 5.43569, 0.63663, 0.61507
Dipole moment mu (Debye): 2.9411
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1798.0915
Zero-point vibrational energy (Hartree): 0.160765
Internal energy at 0 K (Hartree): -419.222618
Internal energy at 298.15 K (Hartree): -419.213433
Enthalpy at 298.15 K (Hartree): -419.212489
Free energy at 298.15 K (Hartree): -419.258419
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -1824.1404250951
Atomization energy at 298.15 K (kcal/mol): -1835.26302212
Atomization enthalpy at 298.15 K (kcal/mol): -1845.931930138
Atomization free energy at 298.15 K (kcal/mol): -1696.7347627891