Molecule SMILES: CC1CCC1CC#N
Rotational constants A, B, C (GHz): 4.18257, 1.22075, 1.03355
Dipole moment mu (Debye): 4.1998
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2999
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1156.4584
Zero-point vibrational energy (Hartree): 0.165978
Internal energy at 0 K (Hartree): -327.939457
Internal energy at 298.15 K (Hartree): -327.931107
Enthalpy at 298.15 K (Hartree): -327.930162
Free energy at 298.15 K (Hartree): -327.972552
Heat capacity at 298.15 K (cal/mol K): 30.807
Atomization energy at 0 K (kcal/mol): -1835.5824242011
Atomization energy at 298.15 K (kcal/mol): -1847.2296187501
Atomization enthalpy at 298.15 K (kcal/mol): -1857.898526768
Atomization free energy at 298.15 K (kcal/mol): -1709.4844906511