Molecule SMILES: CC(O)C1(O)CC1C#N
Rotational constants A, B, C (GHz): 2.30354, 1.29567, 1.08143
Dipole moment mu (Debye): 5.8208
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1191.3075
Zero-point vibrational energy (Hartree): 0.145256
Internal energy at 0 K (Hartree): -439.083135
Internal energy at 298.15 K (Hartree): -439.073481
Enthalpy at 298.15 K (Hartree): -439.072537
Free energy at 298.15 K (Hartree): -439.117436
Heat capacity at 298.15 K (cal/mol K): 35.794
Atomization energy at 0 K (kcal/mol): -1748.8845257431
Atomization energy at 298.15 K (kcal/mol): -1758.824268303
Atomization enthalpy at 298.15 K (kcal/mol): -1768.900180316
Atomization free energy at 298.15 K (kcal/mol): -1627.27516407