Molecule SMILES: CN1CC1CC(=O)C#N
Rotational constants A, B, C (GHz): 2.55919, 1.21582, 0.8907
Dipole moment mu (Debye): 3.7899
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1524
Electronic spatial extent r2 (Bohr^2): 1276.5779
Zero-point vibrational energy (Hartree): 0.133995
Internal energy at 0 K (Hartree): -417.986997
Internal energy at 298.15 K (Hartree): -417.977649
Enthalpy at 298.15 K (Hartree): -417.976705
Free energy at 298.15 K (Hartree): -418.023175
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -1676.62874692
Atomization energy at 298.15 K (kcal/mol): -1685.87195449
Atomization enthalpy at 298.15 K (kcal/mol): -1695.354870498
Atomization free energy at 298.15 K (kcal/mol): -1562.830617279