Molecule SMILES: OC(COCC#N)C=O
Rotational constants A, B, C (GHz): 2.67382, 0.91357, 0.86174
Dipole moment mu (Debye): 3.5662
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1382.8077
Zero-point vibrational energy (Hartree): 0.121487
Internal energy at 0 K (Hartree): -475.017879
Internal energy at 298.15 K (Hartree): -475.008255
Enthalpy at 298.15 K (Hartree): -475.007311
Free energy at 298.15 K (Hartree): -475.054594
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1571.6025655901
Atomization energy at 298.15 K (kcal/mol): -1579.7834004231
Atomization enthalpy at 298.15 K (kcal/mol): -1588.673320426
Atomization free energy at 298.15 K (kcal/mol): -1464.622948743