Molecule SMILES: c1c2n(c(n1)O)CCN2
Rotational constants A, B, C (GHz): 3.27246, 1.62887, 1.11267
Dipole moment mu (Debye): 3.3319
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.1821
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1032.7038
Zero-point vibrational energy (Hartree): 0.128593
Internal energy at 0 K (Hartree): -434.097062
Internal energy at 298.15 K (Hartree): -434.08992
Enthalpy at 298.15 K (Hartree): -434.088976
Free energy at 298.15 K (Hartree): -434.128621
Heat capacity at 298.15 K (cal/mol K): 27.675
Atomization energy at 0 K (kcal/mol): -1597.091353661
Atomization energy at 298.15 K (kcal/mol): -1606.829665832
Atomization enthalpy at 298.15 K (kcal/mol): -1615.719585835
Atomization free energy at 298.15 K (kcal/mol): -1486.772133916