Molecule SMILES: CC1(CNCCO1)C#N
Rotational constants A, B, C (GHz): 2.28244, 1.48735, 1.37847
Dipole moment mu (Debye): 2.6588
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1073.5364
Zero-point vibrational energy (Hartree): 0.160625
Internal energy at 0 K (Hartree): -419.219444
Internal energy at 298.15 K (Hartree): -419.210875
Enthalpy at 298.15 K (Hartree): -419.209931
Free energy at 298.15 K (Hartree): -419.252237
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -1822.1487115291
Atomization energy at 298.15 K (kcal/mol): -1833.657854098
Atomization enthalpy at 298.15 K (kcal/mol): -1844.326762116
Atomization free energy at 298.15 K (kcal/mol): -1692.855502151