Molecule SMILES: COC1CC=C(C1)C#N
Rotational constants A, B, C (GHz): 4.2708, 0.89748, 0.81873
Dipole moment mu (Debye): 5.3499
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1415.7463
Zero-point vibrational energy (Hartree): 0.147692
Internal energy at 0 K (Hartree): -401.971321
Internal energy at 298.15 K (Hartree): -401.962544
Enthalpy at 298.15 K (Hartree): -401.961599
Free energy at 298.15 K (Hartree): -402.005433
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1815.3960871801
Atomization energy at 298.15 K (kcal/mol): -1825.8867826421
Atomization enthalpy at 298.15 K (kcal/mol): -1835.962067146
Atomization free energy at 298.15 K (kcal/mol): -1693.924149978