Molecule SMILES: C1COC(O1)(C=O)C#N
Rotational constants A, B, C (GHz): 2.50303, 1.53229, 1.22285
Dipole moment mu (Debye): 5.8247
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1027.7983
Zero-point vibrational energy (Hartree): 0.099237
Internal energy at 0 K (Hartree): -473.822841
Internal energy at 298.15 K (Hartree): -473.814457
Enthalpy at 298.15 K (Hartree): -473.813513
Free energy at 298.15 K (Hartree): -473.856898
Heat capacity at 298.15 K (cal/mol K): 28.755
Atomization energy at 0 K (kcal/mol): -1449.5570851621
Atomization energy at 298.15 K (kcal/mol): -1456.738925667
Atomization enthalpy at 298.15 K (kcal/mol): -1464.44285366
Atomization free energy at 298.15 K (kcal/mol): -1354.280511165