Molecule SMILES: OC1C(O)C11CN=CO1
Rotational constants A, B, C (GHz): 3.09415, 1.25923, 1.23887
Dipole moment mu (Debye): 3.2432
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1063.0324
Zero-point vibrational energy (Hartree): 0.124069
Internal energy at 0 K (Hartree): -474.997239
Internal energy at 298.15 K (Hartree): -474.989168
Enthalpy at 298.15 K (Hartree): -474.988224
Free energy at 298.15 K (Hartree): -475.029978
Heat capacity at 298.15 K (cal/mol K): 30.29
Atomization energy at 0 K (kcal/mol): -1558.6507798301
Atomization energy at 298.15 K (kcal/mol): -1567.80613614
Atomization enthalpy at 298.15 K (kcal/mol): -1576.696056143
Atomization free energy at 298.15 K (kcal/mol): -1449.1761871991