Molecule SMILES: OC1CC(=O)OC1C#N
Rotational constants A, B, C (GHz): 2.55204, 1.45656, 1.09255
Dipole moment mu (Debye): 5.396
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1068.3104
Zero-point vibrational energy (Hartree): 0.10061
Internal energy at 0 K (Hartree): -473.865569
Internal energy at 298.15 K (Hartree): -473.857502
Enthalpy at 298.15 K (Hartree): -473.856558
Free energy at 298.15 K (Hartree): -473.898653
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1476.3692897141
Atomization energy at 298.15 K (kcal/mol): -1483.7500505721
Atomization enthalpy at 298.15 K (kcal/mol): -1491.4539785651
Atomization free energy at 298.15 K (kcal/mol): -1380.48214946