Molecule SMILES: CCc1cn[nH]c(=O)n1
Rotational constants A, B, C (GHz): 2.92548, 1.33666, 0.92786
Dipole moment mu (Debye): 4.1422
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1217.3566
Zero-point vibrational energy (Hartree): 0.125515
Internal energy at 0 K (Hartree): -434.109108
Internal energy at 298.15 K (Hartree): -434.101039
Enthalpy at 298.15 K (Hartree): -434.100095
Free energy at 298.15 K (Hartree): -434.142418
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1604.650327075
Atomization energy at 298.15 K (kcal/mol): -1613.806938403
Atomization enthalpy at 298.15 K (kcal/mol): -1622.696858406
Atomization free energy at 298.15 K (kcal/mol): -1495.429875589