Molecule SMILES: CC(C)C1(CN1C)C#N
Rotational constants A, B, C (GHz): 1.85596, 1.49529, 1.16892
Dipole moment mu (Debye): 4.7884
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1219.7612
Zero-point vibrational energy (Hartree): 0.180437
Internal energy at 0 K (Hartree): -383.260043
Internal energy at 298.15 K (Hartree): -383.249799
Enthalpy at 298.15 K (Hartree): -383.248855
Free energy at 298.15 K (Hartree): -383.29475
Heat capacity at 298.15 K (cal/mol K): 37.621
Atomization energy at 0 K (kcal/mol): -1983.958182269
Atomization energy at 298.15 K (kcal/mol): -1996.1939802601
Atomization enthalpy at 298.15 K (kcal/mol): -2008.048880288
Atomization free energy at 298.15 K (kcal/mol): -1842.7510870171