Molecule SMILES: CC1OCC=CC1C#N
Rotational constants A, B, C (GHz): 2.26359, 1.62913, 1.16139
Dipole moment mu (Debye): 4.5557
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1103.9367
Zero-point vibrational energy (Hartree): 0.148293
Internal energy at 0 K (Hartree): -401.97156
Internal energy at 298.15 K (Hartree): -401.963188
Enthalpy at 298.15 K (Hartree): -401.962244
Free energy at 298.15 K (Hartree): -402.004534
Heat capacity at 298.15 K (cal/mol K): 31.486
Atomization energy at 0 K (kcal/mol): -1815.5460618311
Atomization energy at 298.15 K (kcal/mol): -1826.290898438
Atomization enthalpy at 298.15 K (kcal/mol): -1836.366810451
Atomization free energy at 298.15 K (kcal/mol): -1693.360019387