Molecule SMILES: C1C(COC(=O)O1)C#N
Rotational constants A, B, C (GHz): 4.99524, 1.02452, 0.87694
Dipole moment mu (Debye): 1.7168
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.3016
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1210.3458
Zero-point vibrational energy (Hartree): 0.102054
Internal energy at 0 K (Hartree): -473.871971
Internal energy at 298.15 K (Hartree): -473.864215
Enthalpy at 298.15 K (Hartree): -473.86327
Free energy at 298.15 K (Hartree): -473.905064
Heat capacity at 298.15 K (cal/mol K): 27.321
Atomization energy at 0 K (kcal/mol): -1480.3866023321
Atomization energy at 298.15 K (kcal/mol): -1487.9625184891
Atomization enthalpy at 298.15 K (kcal/mol): -1495.665818973
Atomization free energy at 298.15 K (kcal/mol): -1384.505109659