Molecule SMILES: c1c(c2c([nH]1)NCC2)O
Rotational constants A, B, C (GHz): 3.10906, 1.52832, 1.04512
Dipole moment mu (Debye): 1.9852
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.1657
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1099.9804
Zero-point vibrational energy (Hartree): 0.138957
Internal energy at 0 K (Hartree): -418.023498
Internal energy at 298.15 K (Hartree): -418.015559
Enthalpy at 298.15 K (Hartree): -418.014615
Free energy at 298.15 K (Hartree): -418.055691
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1699.5334529291
Atomization energy at 298.15 K (kcal/mol): -1709.6608206801
Atomization enthalpy at 298.15 K (kcal/mol): -1719.143736688
Atomization free energy at 298.15 K (kcal/mol): -1583.2346999231