Molecule SMILES: c1c[nH]cc1NCCO
Rotational constants A, B, C (GHz): 5.34145, 0.75349, 0.68388
Dipole moment mu (Debye): 1.2639
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.1676
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1623.507
Zero-point vibrational energy (Hartree): 0.16072
Internal energy at 0 K (Hartree): -419.222533
Internal energy at 298.15 K (Hartree): -419.213418
Enthalpy at 298.15 K (Hartree): -419.212474
Free energy at 298.15 K (Hartree): -419.257003
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1824.08708683
Atomization energy at 298.15 K (kcal/mol): -1835.2536094851
Atomization enthalpy at 298.15 K (kcal/mol): -1845.922517503
Atomization free energy at 298.15 K (kcal/mol): -1695.846210045