Molecule SMILES: CC1(CN1)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.08374, 1.18802, 0.99628
Dipole moment mu (Debye): 3.0398
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1245.5133
Zero-point vibrational energy (Hartree): 0.159301
Internal energy at 0 K (Hartree): -419.174322
Internal energy at 298.15 K (Hartree): -419.16533
Enthalpy at 298.15 K (Hartree): -419.164386
Free energy at 298.15 K (Hartree): -419.208449
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1793.8342504311
Atomization energy at 298.15 K (kcal/mol): -1805.077956693
Atomization enthalpy at 298.15 K (kcal/mol): -1815.746864711
Atomization free energy at 298.15 K (kcal/mol): -1665.378138059