Molecule SMILES: CN1CC1C(O)CC#N
Rotational constants A, B, C (GHz): 3.67276, 0.85276, 0.7746
Dipole moment mu (Debye): 4.1161
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1486.775
Zero-point vibrational energy (Hartree): 0.15753
Internal energy at 0 K (Hartree): -419.181291
Internal energy at 298.15 K (Hartree): -419.171397
Enthalpy at 298.15 K (Hartree): -419.170452
Free energy at 298.15 K (Hartree): -419.216664
Heat capacity at 298.15 K (cal/mol K): 35.314
Atomization energy at 0 K (kcal/mol): -1798.207360652
Atomization energy at 298.15 K (kcal/mol): -1808.8850537961
Atomization enthalpy at 298.15 K (kcal/mol): -1819.553334305
Atomization free energy at 298.15 K (kcal/mol): -1670.533124494