Molecule SMILES: c1c([nH]cn1)CCO
Rotational constants A, B, C (GHz): 6.7928, 1.03517, 0.95894
Dipole moment mu (Debye): 3.7292
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1180.1804
Zero-point vibrational energy (Hartree): 0.132347
Internal energy at 0 K (Hartree): -379.953631
Internal energy at 298.15 K (Hartree): -379.945841
Enthalpy at 298.15 K (Hartree): -379.944897
Free energy at 298.15 K (Hartree): -379.986652
Heat capacity at 298.15 K (cal/mol K): 27.752
Atomization energy at 0 K (kcal/mol): -1559.539332574
Atomization energy at 298.15 K (kcal/mol): -1568.871018913
Atomization enthalpy at 298.15 K (kcal/mol): -1577.761566425
Atomization free energy at 298.15 K (kcal/mol): -1452.887275425