Molecule SMILES: C1CN(CC1=O)CC#N
Rotational constants A, B, C (GHz): 3.24408, 1.05757, 0.88134
Dipole moment mu (Debye): 4.4567
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1286.6126
Zero-point vibrational energy (Hartree): 0.136022
Internal energy at 0 K (Hartree): -418.027448
Internal energy at 298.15 K (Hartree): -418.019018
Enthalpy at 298.15 K (Hartree): -418.018074
Free energy at 298.15 K (Hartree): -418.061593
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1702.012113479
Atomization energy at 298.15 K (kcal/mol): -1711.8313743111
Atomization enthalpy at 298.15 K (kcal/mol): -1721.314290319
Atomization free energy at 298.15 K (kcal/mol): -1586.9382580411