Molecule SMILES: CNC1(CC(C)C1)C#N
Rotational constants A, B, C (GHz): 2.50585, 1.17845, 0.95749
Dipole moment mu (Debye): 4.4617
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1340.0114
Zero-point vibrational energy (Hartree): 0.181932
Internal energy at 0 K (Hartree): -383.268813
Internal energy at 298.15 K (Hartree): -383.258996
Enthalpy at 298.15 K (Hartree): -383.258051
Free energy at 298.15 K (Hartree): -383.303439
Heat capacity at 298.15 K (cal/mol K): 36.41
Atomization energy at 0 K (kcal/mol): -1989.4614361991
Atomization energy at 298.15 K (kcal/mol): -2001.9651805331
Atomization enthalpy at 298.15 K (kcal/mol): -2013.819453052
Atomization free energy at 298.15 K (kcal/mol): -1848.2035127181