Molecule SMILES: CCc1cn(nn1)C=O
Rotational constants A, B, C (GHz): 5.0343, 0.91815, 0.78404
Dipole moment mu (Debye): 5.4308
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1409.4024
Zero-point vibrational energy (Hartree): 0.123984
Internal energy at 0 K (Hartree): -434.083582
Internal energy at 298.15 K (Hartree): -434.07518
Enthalpy at 298.15 K (Hartree): -434.074236
Free energy at 298.15 K (Hartree): -434.117524
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1588.632532341
Atomization energy at 298.15 K (kcal/mol): -1597.580183172
Atomization enthalpy at 298.15 K (kcal/mol): -1606.470103175
Atomization free energy at 298.15 K (kcal/mol): -1479.808666543