Molecule SMILES: CC1NC1(C)CC#N
Rotational constants A, B, C (GHz): 4.82234, 1.17804, 1.10422
Dipole moment mu (Debye): 4.2978
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1121.9351
Zero-point vibrational energy (Hartree): 0.152678
Internal energy at 0 K (Hartree): -343.984797
Internal energy at 298.15 K (Hartree): -343.97588
Enthalpy at 298.15 K (Hartree): -343.974936
Free energy at 298.15 K (Hartree): -344.018284
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1715.429510917
Atomization energy at 298.15 K (kcal/mol): -1725.8317276101
Atomization enthalpy at 298.15 K (kcal/mol): -1735.908267132
Atomization free energy at 298.15 K (kcal/mol): -1595.954934862