Molecule SMILES: CC1CC(=O)C(N1)C#N
Rotational constants A, B, C (GHz): 2.3933, 1.38132, 1.00682
Dipole moment mu (Debye): 5.47
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1193.5173
Zero-point vibrational energy (Hartree): 0.136066
Internal energy at 0 K (Hartree): -418.038356
Internal energy at 298.15 K (Hartree): -418.029755
Enthalpy at 298.15 K (Hartree): -418.02881
Free energy at 298.15 K (Hartree): -418.072212
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1708.8569816511
Atomization energy at 298.15 K (kcal/mol): -1718.5689384441
Atomization enthalpy at 298.15 K (kcal/mol): -1728.0512269431
Atomization free energy at 298.15 K (kcal/mol): -1593.601776112