Molecule SMILES: OC(C=O)C1=CN=CO1
Rotational constants A, B, C (GHz): 3.91186, 1.08009, 0.96651
Dipole moment mu (Debye): 2.3077
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1176.9153
Zero-point vibrational energy (Hartree): 0.100681
Internal energy at 0 K (Hartree): -473.851262
Internal energy at 298.15 K (Hartree): -473.843497
Enthalpy at 298.15 K (Hartree): -473.842552
Free energy at 298.15 K (Hartree): -473.884617
Heat capacity at 298.15 K (cal/mol K): 27.605
Atomization energy at 0 K (kcal/mol): -1467.3915184511
Atomization energy at 298.15 K (kcal/mol): -1474.961787027
Atomization enthalpy at 298.15 K (kcal/mol): -1482.665087511
Atomization free energy at 298.15 K (kcal/mol): -1371.674433136