Molecule SMILES: CC1CN1C(=O)C#N
Rotational constants A, B, C (GHz): 3.87754, 1.54164, 1.24446
Dipole moment mu (Debye): 4.9814
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 957.3501
Zero-point vibrational energy (Hartree): 0.106211
Internal energy at 0 K (Hartree): -378.72604
Internal energy at 298.15 K (Hartree): -378.718063
Enthalpy at 298.15 K (Hartree): -378.717119
Free energy at 298.15 K (Hartree): -378.758776
Heat capacity at 298.15 K (cal/mol K): 27.725
Atomization energy at 0 K (kcal/mol): -1417.066551669
Atomization energy at 298.15 K (kcal/mol): -1424.503788337
Atomization enthalpy at 298.15 K (kcal/mol): -1432.2083438391
Atomization free energy at 298.15 K (kcal/mol): -1323.606616227