Molecule SMILES: CC1(C)NC1CCC#N
Rotational constants A, B, C (GHz): 4.53111, 0.67626, 0.64019
Dipole moment mu (Debye): 5.2696
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1778.3607
Zero-point vibrational energy (Hartree): 0.181394
Internal energy at 0 K (Hartree): -383.276125
Internal energy at 298.15 K (Hartree): -383.265917
Enthalpy at 298.15 K (Hartree): -383.264973
Free energy at 298.15 K (Hartree): -383.311933
Heat capacity at 298.15 K (cal/mol K): 36.929
Atomization energy at 0 K (kcal/mol): -1994.049782007
Atomization energy at 298.15 K (kcal/mol): -2006.3081703221
Atomization enthalpy at 298.15 K (kcal/mol): -2018.16307035
Atomization free energy at 298.15 K (kcal/mol): -1853.533574164