Molecule SMILES: c1c(c[nH]c1N)CCO
Rotational constants A, B, C (GHz): 4.74103, 0.74585, 0.67752
Dipole moment mu (Debye): 2.2314
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1645.4048
Zero-point vibrational energy (Hartree): 0.160134
Internal energy at 0 K (Hartree): -419.232819
Internal energy at 298.15 K (Hartree): -419.223155
Enthalpy at 298.15 K (Hartree): -419.222211
Free energy at 298.15 K (Hartree): -419.26806
Heat capacity at 298.15 K (cal/mol K): 35.033
Atomization energy at 0 K (kcal/mol): -1830.541644404
Atomization energy at 298.15 K (kcal/mol): -1841.3636646181
Atomization enthalpy at 298.15 K (kcal/mol): -1852.032572636
Atomization free energy at 298.15 K (kcal/mol): -1702.784577058