Molecule SMILES: CC1(C)NC1CC#N
Rotational constants A, B, C (GHz): 4.89426, 1.06984, 0.99176
Dipole moment mu (Debye): 4.8329
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1210.4532
Zero-point vibrational energy (Hartree): 0.152796
Internal energy at 0 K (Hartree): -343.985722
Internal energy at 298.15 K (Hartree): -343.976831
Enthalpy at 298.15 K (Hartree): -343.975887
Free energy at 298.15 K (Hartree): -344.019402
Heat capacity at 298.15 K (cal/mol K): 32.143
Atomization energy at 0 K (kcal/mol): -1716.009956742
Atomization energy at 298.15 K (kcal/mol): -1726.4284886691
Atomization enthalpy at 298.15 K (kcal/mol): -1736.505028191
Atomization free energy at 298.15 K (kcal/mol): -1596.656489924