Molecule SMILES: O=COC1CC(C1)C#N
Rotational constants A, B, C (GHz): 5.48079, 0.7073, 0.69585
Dipole moment mu (Debye): 1.5785
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1564.4049
Zero-point vibrational energy (Hartree): 0.1236
Internal energy at 0 K (Hartree): -437.910047
Internal energy at 298.15 K (Hartree): -437.901429
Enthalpy at 298.15 K (Hartree): -437.900485
Free energy at 298.15 K (Hartree): -437.944856
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1640.6128678651
Atomization energy at 298.15 K (kcal/mol): -1649.425604261
Atomization enthalpy at 298.15 K (kcal/mol): -1658.315524264
Atomization free energy at 298.15 K (kcal/mol): -1532.693242536