Molecule SMILES: OC(CC1(O)CC1)C#N
Rotational constants A, B, C (GHz): 3.53595, 0.92332, 0.86427
Dipole moment mu (Debye): 3.0015
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1367.7984
Zero-point vibrational energy (Hartree): 0.146024
Internal energy at 0 K (Hartree): -439.07367
Internal energy at 298.15 K (Hartree): -439.064282
Enthalpy at 298.15 K (Hartree): -439.063338
Free energy at 298.15 K (Hartree): -439.108164
Heat capacity at 298.15 K (cal/mol K): 34.823
Atomization energy at 0 K (kcal/mol): -1742.9451530581
Atomization energy at 298.15 K (kcal/mol): -1753.051813012
Atomization enthalpy at 298.15 K (kcal/mol): -1763.127725025
Atomization free energy at 298.15 K (kcal/mol): -1621.456900622