Molecule SMILES: c1c2n(c(n1)CO)CC2
Rotational constants A, B, C (GHz): 2.91982, 1.44771, 1.03395
Dipole moment mu (Debye): 3.1213
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1139.3504
Zero-point vibrational energy (Hartree): 0.138275
Internal energy at 0 K (Hartree): -418.004414
Internal energy at 298.15 K (Hartree): -417.996452
Enthalpy at 298.15 K (Hartree): -417.995508
Free energy at 298.15 K (Hartree): -418.038036
Heat capacity at 298.15 K (cal/mol K): 29.072
Atomization energy at 0 K (kcal/mol): -1687.558071173
Atomization energy at 298.15 K (kcal/mol): -1697.671006217
Atomization enthalpy at 298.15 K (kcal/mol): -1707.153922225
Atomization free energy at 298.15 K (kcal/mol): -1572.156028528