Molecule SMILES: c1c2n(nc1CO)CC2
Rotational constants A, B, C (GHz): 5.41174, 1.01352, 0.88547
Dipole moment mu (Debye): 1.8208
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1294.3232
Zero-point vibrational energy (Hartree): 0.137725
Internal energy at 0 K (Hartree): -417.984011
Internal energy at 298.15 K (Hartree): -417.975919
Enthalpy at 298.15 K (Hartree): -417.974974
Free energy at 298.15 K (Hartree): -418.017578
Heat capacity at 298.15 K (cal/mol K): 29.344
Atomization energy at 0 K (kcal/mol): -1674.755005046
Atomization energy at 298.15 K (kcal/mol): -1684.78636392
Atomization enthalpy at 298.15 K (kcal/mol): -1694.268652419
Atomization free energy at 298.15 K (kcal/mol): -1559.318449406