Molecule SMILES: OC1C2C(O)C1C2C#N
Rotational constants A, B, C (GHz): 3.67306, 1.20411, 1.01972
Dipole moment mu (Debye): 2.3547
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1129.3085
Zero-point vibrational energy (Hartree): 0.125079
Internal energy at 0 K (Hartree): -437.8406
Internal energy at 298.15 K (Hartree): -437.832968
Enthalpy at 298.15 K (Hartree): -437.832024
Free energy at 298.15 K (Hartree): -437.872492
Heat capacity at 298.15 K (cal/mol K): 30.007
Atomization energy at 0 K (kcal/mol): -1597.0342503421
Atomization energy at 298.15 K (kcal/mol): -1606.465710612
Atomization enthalpy at 298.15 K (kcal/mol): -1615.355630615
Atomization free energy at 298.15 K (kcal/mol): -1487.28418126