Molecule SMILES: O=C1CC(CC#N)CN1
Rotational constants A, B, C (GHz): 4.28399, 0.91534, 0.854
Dipole moment mu (Debye): 1.6466
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1328.9725
Zero-point vibrational energy (Hartree): 0.137869
Internal energy at 0 K (Hartree): -418.073797
Internal energy at 298.15 K (Hartree): -418.065485
Enthalpy at 298.15 K (Hartree): -418.064541
Free energy at 298.15 K (Hartree): -418.107471
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1731.0965281201
Atomization energy at 298.15 K (kcal/mol): -1740.9898350141
Atomization enthalpy at 298.15 K (kcal/mol): -1750.472751022
Atomization free energy at 298.15 K (kcal/mol): -1615.727115943