Molecule SMILES: O=CC(CN1CC1)C#N
Rotational constants A, B, C (GHz): 2.24811, 1.12025, 0.82294
Dipole moment mu (Debye): 3.6202
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1382.0921
Zero-point vibrational energy (Hartree): 0.134179
Internal energy at 0 K (Hartree): -417.988091
Internal energy at 298.15 K (Hartree): -417.978851
Enthalpy at 298.15 K (Hartree): -417.977907
Free energy at 298.15 K (Hartree): -418.023545
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1677.315241766
Atomization energy at 298.15 K (kcal/mol): -1686.6262203081
Atomization enthalpy at 298.15 K (kcal/mol): -1696.109136316
Atomization free energy at 298.15 K (kcal/mol): -1563.0627956091