Molecule SMILES: CN(C=O)C1CC1C#N
Rotational constants A, B, C (GHz): 2.58219, 1.16738, 1.01175
Dipole moment mu (Debye): 5.4676
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1222.0488
Zero-point vibrational energy (Hartree): 0.135509
Internal energy at 0 K (Hartree): -418.027212
Internal energy at 298.15 K (Hartree): -418.018112
Enthalpy at 298.15 K (Hartree): -418.017168
Free energy at 298.15 K (Hartree): -418.061653
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1701.8640213551
Atomization energy at 298.15 K (kcal/mol): -1711.262851157
Atomization enthalpy at 298.15 K (kcal/mol): -1720.745767165
Atomization free energy at 298.15 K (kcal/mol): -1586.975908581