Molecule SMILES: CN(C)C1CC1(C)C#N
Rotational constants A, B, C (GHz): 2.88442, 1.01451, 0.98212
Dipole moment mu (Debye): 4.3965
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1352.4638
Zero-point vibrational energy (Hartree): 0.180871
Internal energy at 0 K (Hartree): -383.264868
Internal energy at 298.15 K (Hartree): -383.254702
Enthalpy at 298.15 K (Hartree): -383.253758
Free energy at 298.15 K (Hartree): -383.299596
Heat capacity at 298.15 K (cal/mol K): 37.313
Atomization energy at 0 K (kcal/mol): -1986.985913194
Atomization energy at 298.15 K (kcal/mol): -1999.2706568871
Atomization enthalpy at 298.15 K (kcal/mol): -2011.125556915
Atomization free energy at 298.15 K (kcal/mol): -1845.791995631