Molecule SMILES: c1c(n[nH]n1)NCCO
Rotational constants A, B, C (GHz): 5.63234, 0.77121, 0.69674
Dipole moment mu (Debye): 2.6211
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1554.1182
Zero-point vibrational energy (Hartree): 0.138264
Internal energy at 0 K (Hartree): -451.313615
Internal energy at 298.15 K (Hartree): -451.304951
Enthalpy at 298.15 K (Hartree): -451.304006
Free energy at 298.15 K (Hartree): -451.348027
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1584.03351888
Atomization energy at 298.15 K (kcal/mol): -1593.7046875881
Atomization enthalpy at 298.15 K (kcal/mol): -1603.186976087
Atomization free energy at 298.15 K (kcal/mol): -1468.510994507