Molecule SMILES: OC(CC(=O)C#N)C=O
Rotational constants A, B, C (GHz): 3.28192, 0.92205, 0.80365
Dipole moment mu (Debye): 4.2007
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2941
LUMO energy (Hartree): -0.0981
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1355.4991
Zero-point vibrational energy (Hartree): 0.097549
Internal energy at 0 K (Hartree): -473.84073
Internal energy at 298.15 K (Hartree): -473.831397
Enthalpy at 298.15 K (Hartree): -473.830453
Free energy at 298.15 K (Hartree): -473.876868
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1460.7825936631
Atomization energy at 298.15 K (kcal/mol): -1467.368928127
Atomization enthalpy at 298.15 K (kcal/mol): -1475.07285612
Atomization free energy at 298.15 K (kcal/mol): -1366.811865895