Molecule SMILES: c1c(c(n[nH]1)CCO)O
Rotational constants A, B, C (GHz): 3.02769, 1.3023, 0.96365
Dipole moment mu (Debye): 2.0673
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1186.7758
Zero-point vibrational energy (Hartree): 0.137746
Internal energy at 0 K (Hartree): -455.161116
Internal energy at 298.15 K (Hartree): -455.152779
Enthalpy at 298.15 K (Hartree): -455.151835
Free energy at 298.15 K (Hartree): -455.194284
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1649.214133728
Atomization energy at 298.15 K (kcal/mol): -1659.091125388
Atomization enthalpy at 298.15 K (kcal/mol): -1668.574041396
Atomization free energy at 298.15 K (kcal/mol): -1533.271178325