Molecule SMILES: c1c(n2c(n1)NCC2)O
Rotational constants A, B, C (GHz): 3.18017, 1.6654, 1.11556
Dipole moment mu (Debye): 3.1863
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.1713
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1030.7674
Zero-point vibrational energy (Hartree): 0.128043
Internal energy at 0 K (Hartree): -434.092932
Internal energy at 298.15 K (Hartree): -434.08551
Enthalpy at 298.15 K (Hartree): -434.084566
Free energy at 298.15 K (Hartree): -434.124744
Heat capacity at 298.15 K (cal/mol K): 28.257
Atomization energy at 0 K (kcal/mol): -1594.499741491
Atomization energy at 298.15 K (kcal/mol): -1604.062351142
Atomization enthalpy at 298.15 K (kcal/mol): -1612.952271145
Atomization free energy at 298.15 K (kcal/mol): -1484.339281523