Molecule SMILES: CN(C)C1CC1C#N
Rotational constants A, B, C (GHz): 3.49945, 1.46881, 1.2207
Dipole moment mu (Debye): 4.5207
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1039.9296
Zero-point vibrational energy (Hartree): 0.15339
Internal energy at 0 K (Hartree): -343.963754
Internal energy at 298.15 K (Hartree): -343.955155
Enthalpy at 298.15 K (Hartree): -343.95421
Free energy at 298.15 K (Hartree): -343.996985
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1702.22483903
Atomization energy at 298.15 K (kcal/mol): -1712.826603585
Atomization enthalpy at 298.15 K (kcal/mol): -1722.902515598
Atomization free energy at 298.15 K (kcal/mol): -1582.589620671