Molecule SMILES: c1c(onn1)NCCO
Rotational constants A, B, C (GHz): 5.94825, 0.77252, 0.69728
Dipole moment mu (Debye): 6.3916
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1532.0651
Zero-point vibrational energy (Hartree): 0.12359
Internal energy at 0 K (Hartree): -471.172243
Internal energy at 298.15 K (Hartree): -471.163406
Enthalpy at 298.15 K (Hartree): -471.162462
Free energy at 298.15 K (Hartree): -471.206843
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1507.592255027
Atomization energy at 298.15 K (kcal/mol): -1516.266311934
Atomization enthalpy at 298.15 K (kcal/mol): -1525.156231937
Atomization free energy at 298.15 K (kcal/mol): -1398.925266479