Molecule SMILES: O=C1CC(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.64771, 1.25445, 1.03011
Dipole moment mu (Debye): 3.1579
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1088.9922
Zero-point vibrational energy (Hartree): 0.101299
Internal energy at 0 K (Hartree): -436.700845
Internal energy at 298.15 K (Hartree): -436.693501
Enthalpy at 298.15 K (Hartree): -436.692556
Free energy at 298.15 K (Hartree): -436.733122
Heat capacity at 298.15 K (cal/mol K): 27.153
Atomization energy at 0 K (kcal/mol): -1509.6793499611
Atomization energy at 298.15 K (kcal/mol): -1517.5144273351
Atomization enthalpy at 298.15 K (kcal/mol): -1525.2177278191
Atomization free energy at 298.15 K (kcal/mol): -1413.5418336161