Molecule SMILES: COC1(CCC=C1)C#N
Rotational constants A, B, C (GHz): 2.39063, 1.44911, 1.19625
Dipole moment mu (Debye): 3.828
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1122.1142
Zero-point vibrational energy (Hartree): 0.147302
Internal energy at 0 K (Hartree): -401.96126
Internal energy at 298.15 K (Hartree): -401.952418
Enthalpy at 298.15 K (Hartree): -401.951473
Free energy at 298.15 K (Hartree): -401.995042
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -1809.082719131
Atomization energy at 298.15 K (kcal/mol): -1819.5326265081
Atomization enthalpy at 298.15 K (kcal/mol): -1829.607911012
Atomization free energy at 298.15 K (kcal/mol): -1687.4037039591