Molecule SMILES: O=CC1CC(O1)C#N
Rotational constants A, B, C (GHz): 7.10365, 1.14256, 1.08406
Dipole moment mu (Debye): 4.0529
Isotropic polarizability alpha (Bohr^3): 59.6
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1031.199
Zero-point vibrational energy (Hartree): 0.094274
Internal energy at 0 K (Hartree): -398.587729
Internal energy at 298.15 K (Hartree): -398.580211
Enthalpy at 298.15 K (Hartree): -398.579267
Free energy at 298.15 K (Hartree): -398.620918
Heat capacity at 298.15 K (cal/mol K): 25.402
Atomization energy at 0 K (kcal/mol): -1342.5460928651
Atomization energy at 298.15 K (kcal/mol): -1349.3828034201
Atomization enthalpy at 298.15 K (kcal/mol): -1356.494362917
Atomization free energy at 298.15 K (kcal/mol): -1256.107983133