Molecule SMILES: O=C1C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 3.57925, 1.93255, 1.5322
Dipole moment mu (Debye): 4.5714
Isotropic polarizability alpha (Bohr^3): 57.79
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 791.0353
Zero-point vibrational energy (Hartree): 0.071175
Internal energy at 0 K (Hartree): -397.3414
Internal energy at 298.15 K (Hartree): -397.334973
Enthalpy at 298.15 K (Hartree): -397.334029
Free energy at 298.15 K (Hartree): -397.37217
Heat capacity at 298.15 K (cal/mol K): 23.364
Atomization energy at 0 K (kcal/mol): -1188.3150483181
Atomization energy at 298.15 K (kcal/mol): -1194.059265704
Atomization enthalpy at 298.15 K (kcal/mol): -1199.984833191
Atomization free energy at 298.15 K (kcal/mol): -1113.7299560871