Molecule SMILES: CN1CC1C(=O)CC#N
Rotational constants A, B, C (GHz): 4.31469, 0.85174, 0.80317
Dipole moment mu (Debye): 4.7066
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1432.6899
Zero-point vibrational energy (Hartree): 0.134112
Internal energy at 0 K (Hartree): -418.000818
Internal energy at 298.15 K (Hartree): -417.991536
Enthalpy at 298.15 K (Hartree): -417.990592
Free energy at 298.15 K (Hartree): -418.035882
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1685.301548809
Atomization energy at 298.15 K (kcal/mol): -1694.586171973
Atomization enthalpy at 298.15 K (kcal/mol): -1704.069087981
Atomization free energy at 298.15 K (kcal/mol): -1570.804374142