Molecule SMILES: c1c2c([nH]c1O)NCC2
Rotational constants A, B, C (GHz): 4.62473, 1.19377, 0.96692
Dipole moment mu (Debye): 0.9719
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.1559
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1177.6547
Zero-point vibrational energy (Hartree): 0.138889
Internal energy at 0 K (Hartree): -418.026153
Internal energy at 298.15 K (Hartree): -418.018249
Enthalpy at 298.15 K (Hartree): -418.017305
Free energy at 298.15 K (Hartree): -418.058318
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1701.1994893241
Atomization energy at 298.15 K (kcal/mol): -1711.3488198901
Atomization enthalpy at 298.15 K (kcal/mol): -1720.831735898
Atomization free energy at 298.15 K (kcal/mol): -1584.8831660661