Molecule SMILES: c1c(c2n(c1N)CC2)O
Rotational constants A, B, C (GHz): 2.26253, 1.80938, 1.03168
Dipole moment mu (Debye): 2.0342
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.1611
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1120.8914
Zero-point vibrational energy (Hartree): 0.137506
Internal energy at 0 K (Hartree): -417.993622
Internal energy at 298.15 K (Hartree): -417.985252
Enthalpy at 298.15 K (Hartree): -417.984307
Free energy at 298.15 K (Hartree): -418.026383
Heat capacity at 298.15 K (cal/mol K): 31.582
Atomization energy at 0 K (kcal/mol): -1680.7859940451
Atomization energy at 298.15 K (kcal/mol): -1690.642905417
Atomization enthalpy at 298.15 K (kcal/mol): -1700.125193916
Atomization free energy at 298.15 K (kcal/mol): -1564.843666151