Molecule SMILES: CC1OC1C1CC1C#N
Rotational constants A, B, C (GHz): 3.39301, 0.99242, 0.83765
Dipole moment mu (Debye): 5.1411
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1379.5292
Zero-point vibrational energy (Hartree): 0.146547
Internal energy at 0 K (Hartree): -401.932515
Internal energy at 298.15 K (Hartree): -401.9235
Enthalpy at 298.15 K (Hartree): -401.922555
Free energy at 298.15 K (Hartree): -401.967166
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1791.0449729261
Atomization energy at 298.15 K (kcal/mol): -1801.386321246
Atomization enthalpy at 298.15 K (kcal/mol): -1811.46160575
Atomization free energy at 298.15 K (kcal/mol): -1669.911263075