Molecule SMILES: O=C1CC2OC2(C1)C#N
Rotational constants A, B, C (GHz): 3.86388, 1.20023, 1.02901
Dipole moment mu (Debye): 2.5718
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1103.0691
Zero-point vibrational energy (Hartree): 0.100391
Internal energy at 0 K (Hartree): -436.707646
Internal energy at 298.15 K (Hartree): -436.700204
Enthalpy at 298.15 K (Hartree): -436.69926
Free energy at 298.15 K (Hartree): -436.739962
Heat capacity at 298.15 K (cal/mol K): 27.768
Atomization energy at 0 K (kcal/mol): -1513.9470386701
Atomization energy at 298.15 K (kcal/mol): -1521.720620162
Atomization enthalpy at 298.15 K (kcal/mol): -1529.424548155
Atomization free energy at 298.15 K (kcal/mol): -1417.833995176