Molecule SMILES: OC(C#N)C1OC1C#N
Rotational constants A, B, C (GHz): 3.97498, 1.05308, 0.91001
Dipole moment mu (Debye): 3.4056
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.3215
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1194.3084
Zero-point vibrational energy (Hartree): 0.087811
Internal energy at 0 K (Hartree): -452.724609
Internal energy at 298.15 K (Hartree): -452.716152
Enthalpy at 298.15 K (Hartree): -452.715208
Free energy at 298.15 K (Hartree): -452.758387
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1375.987302493
Atomization energy at 298.15 K (kcal/mol): -1382.2347820971
Atomization enthalpy at 298.15 K (kcal/mol): -1389.3457140851
Atomization free energy at 298.15 K (kcal/mol): -1287.169051124