Molecule SMILES: CC(=O)c1cn(nn1)C
Rotational constants A, B, C (GHz): 4.43696, 1.05155, 0.85919
Dipole moment mu (Debye): 3.6035
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1310.7339
Zero-point vibrational energy (Hartree): 0.123751
Internal energy at 0 K (Hartree): -434.094725
Internal energy at 298.15 K (Hartree): -434.0859
Enthalpy at 298.15 K (Hartree): -434.084955
Free energy at 298.15 K (Hartree): -434.129268
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1595.624865128
Atomization energy at 298.15 K (kcal/mol): -1604.307079652
Atomization enthalpy at 298.15 K (kcal/mol): -1613.196372146
Atomization free energy at 298.15 K (kcal/mol): -1487.178132239