Molecule SMILES: CC(C)N1C(C)C1C#N
Rotational constants A, B, C (GHz): 2.05949, 1.43644, 1.06102
Dipole moment mu (Debye): 3.1124
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1246.5362
Zero-point vibrational energy (Hartree): 0.18053
Internal energy at 0 K (Hartree): -383.266268
Internal energy at 298.15 K (Hartree): -383.256047
Enthalpy at 298.15 K (Hartree): -383.255103
Free energy at 298.15 K (Hartree): -383.301178
Heat capacity at 298.15 K (cal/mol K): 37.361
Atomization energy at 0 K (kcal/mol): -1987.8644257941
Atomization energy at 298.15 K (kcal/mol): -2000.1146564921
Atomization enthalpy at 298.15 K (kcal/mol): -2011.96955652
Atomization free energy at 298.15 K (kcal/mol): -1846.784714869