Molecule SMILES: CC1CCC=C1CC#N
Rotational constants A, B, C (GHz): 2.80032, 1.17133, 0.93721
Dipole moment mu (Debye): 4.0063
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1299.5695
Zero-point vibrational energy (Hartree): 0.171606
Internal energy at 0 K (Hartree): -366.051134
Internal energy at 298.15 K (Hartree): -366.042094
Enthalpy at 298.15 K (Hartree): -366.04115
Free energy at 298.15 K (Hartree): -366.085381
Heat capacity at 298.15 K (cal/mol K): 33.519
Atomization energy at 0 K (kcal/mol): -2001.8126958461
Atomization energy at 298.15 K (kcal/mol): -2013.9160894381
Atomization enthalpy at 298.15 K (kcal/mol): -2025.177993461
Atomization free energy at 298.15 K (kcal/mol): -1867.3105342591