Molecule SMILES: C1CC1(CNC=O)C#N
Rotational constants A, B, C (GHz): 2.58593, 1.19835, 0.95803
Dipole moment mu (Debye): 1.7573
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1237.1754
Zero-point vibrational energy (Hartree): 0.136141
Internal energy at 0 K (Hartree): -418.037137
Internal energy at 298.15 K (Hartree): -418.028102
Enthalpy at 298.15 K (Hartree): -418.027158
Free energy at 298.15 K (Hartree): -418.071754
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1708.09204818
Atomization energy at 298.15 K (kcal/mol): -1717.531666067
Atomization enthalpy at 298.15 K (kcal/mol): -1727.014582075
Atomization free energy at 298.15 K (kcal/mol): -1593.31437699