Molecule SMILES: CN(C)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.39603, 1.99858, 1.56486
Dipole moment mu (Debye): 3.5202
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 933.36
Zero-point vibrational energy (Hartree): 0.152934
Internal energy at 0 K (Hartree): -343.973198
Internal energy at 298.15 K (Hartree): -343.964543
Enthalpy at 298.15 K (Hartree): -343.963599
Free energy at 298.15 K (Hartree): -344.005913
Heat capacity at 298.15 K (cal/mol K): 31.868
Atomization energy at 0 K (kcal/mol): -1708.151034026
Atomization energy at 298.15 K (kcal/mol): -1718.717658077
Atomization enthalpy at 298.15 K (kcal/mol): -1728.794197599
Atomization free energy at 298.15 K (kcal/mol): -1588.192021023