Molecule SMILES: CN(C)C1(CCC1)C#N
Rotational constants A, B, C (GHz): 2.10612, 1.46941, 1.25227
Dipole moment mu (Debye): 3.3992
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1165.8828
Zero-point vibrational energy (Hartree): 0.182077
Internal energy at 0 K (Hartree): -383.262233
Internal energy at 298.15 K (Hartree): -383.25261
Enthalpy at 298.15 K (Hartree): -383.251666
Free energy at 298.15 K (Hartree): -383.29625
Heat capacity at 298.15 K (cal/mol K): 35.906
Atomization energy at 0 K (kcal/mol): -1985.332426979
Atomization energy at 298.15 K (kcal/mol): -1997.9579080591
Atomization enthalpy at 298.15 K (kcal/mol): -2009.812808087
Atomization free energy at 298.15 K (kcal/mol): -1843.692350517