Molecule SMILES: c1c(c2n(n1)CCN2)O
Rotational constants A, B, C (GHz): 3.1697, 1.61466, 1.09391
Dipole moment mu (Debye): 4.0832
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1049.9185
Zero-point vibrational energy (Hartree): 0.128035
Internal energy at 0 K (Hartree): -434.066879
Internal energy at 298.15 K (Hartree): -434.059482
Enthalpy at 298.15 K (Hartree): -434.058538
Free energy at 298.15 K (Hartree): -434.098812
Heat capacity at 298.15 K (cal/mol K): 28.011
Atomization energy at 0 K (kcal/mol): -1578.151249514
Atomization energy at 298.15 K (kcal/mol): -1587.72954689
Atomization enthalpy at 298.15 K (kcal/mol): -1596.619466893
Atomization free energy at 298.15 K (kcal/mol): -1468.066718135