Molecule SMILES: c1c(nc([nH]1)CCO)N
Rotational constants A, B, C (GHz): 4.44449, 0.79924, 0.7147
Dipole moment mu (Debye): 2.5773
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1561.5068
Zero-point vibrational energy (Hartree): 0.149108
Internal energy at 0 K (Hartree): -435.300612
Internal energy at 298.15 K (Hartree): -435.291333
Enthalpy at 298.15 K (Hartree): -435.290389
Free energy at 298.15 K (Hartree): -435.335623
Heat capacity at 298.15 K (cal/mol K): 33.826
Atomization energy at 0 K (kcal/mol): -1724.478190697
Atomization energy at 298.15 K (kcal/mol): -1734.6526216231
Atomization enthalpy at 298.15 K (kcal/mol): -1744.728533636
Atomization free energy at 298.15 K (kcal/mol): -1602.954170248