Molecule SMILES: CC1(CN1CCC#N)C
Rotational constants A, B, C (GHz): 4.26097, 0.70134, 0.66553
Dipole moment mu (Debye): 4.3169
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1731.8953
Zero-point vibrational energy (Hartree): 0.180639
Internal energy at 0 K (Hartree): -383.267049
Internal energy at 298.15 K (Hartree): -383.256837
Enthalpy at 298.15 K (Hartree): -383.255893
Free energy at 298.15 K (Hartree): -383.302711
Heat capacity at 298.15 K (cal/mol K): 36.988
Atomization energy at 0 K (kcal/mol): -1988.354510323
Atomization energy at 298.15 K (kcal/mol): -2000.6103886021
Atomization enthalpy at 298.15 K (kcal/mol): -2012.46528863
Atomization free energy at 298.15 K (kcal/mol): -1847.746686166