Molecule SMILES: CC1(O)CC1CC#N
Rotational constants A, B, C (GHz): 4.87133, 1.06349, 0.99686
Dipole moment mu (Debye): 4.6603
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1180.6518
Zero-point vibrational energy (Hartree): 0.140486
Internal energy at 0 K (Hartree): -363.864858
Internal energy at 298.15 K (Hartree): -363.856173
Enthalpy at 298.15 K (Hartree): -363.855229
Free energy at 298.15 K (Hartree): -363.898147
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1652.4376474611
Atomization energy at 298.15 K (kcal/mol): -1662.096893498
Atomization enthalpy at 298.15 K (kcal/mol): -1671.580437015
Atomization free energy at 298.15 K (kcal/mol): -1539.576388757