Molecule SMILES: CC1CC(N1)(C=O)C#N
Rotational constants A, B, C (GHz): 2.18761, 1.4605, 1.03973
Dipole moment mu (Debye): 3.2152
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1176.5871
Zero-point vibrational energy (Hartree): 0.134589
Internal energy at 0 K (Hartree): -418.005382
Internal energy at 298.15 K (Hartree): -417.996282
Enthalpy at 298.15 K (Hartree): -417.995338
Free energy at 298.15 K (Hartree): -418.039772
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1688.165499885
Atomization energy at 298.15 K (kcal/mol): -1697.5643296871
Atomization enthalpy at 298.15 K (kcal/mol): -1707.0472456951
Atomization free energy at 298.15 K (kcal/mol): -1573.2453841521