Molecule SMILES: CC1CCC1NCC#N
Rotational constants A, B, C (GHz): 3.78174, 0.77732, 0.69175
Dipole moment mu (Debye): 4.3026
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1644.3671
Zero-point vibrational energy (Hartree): 0.182883
Internal energy at 0 K (Hartree): -383.26353
Internal energy at 298.15 K (Hartree): -383.253914
Enthalpy at 298.15 K (Hartree): -383.25297
Free energy at 298.15 K (Hartree): -383.298781
Heat capacity at 298.15 K (cal/mol K): 35.106
Atomization energy at 0 K (kcal/mol): -1986.146306152
Atomization energy at 298.15 K (kcal/mol): -1998.7761797951
Atomization enthalpy at 298.15 K (kcal/mol): -2010.631079823
Atomization free energy at 298.15 K (kcal/mol): -1845.2805757961