Molecule SMILES: C(COCC#N)C=O
Rotational constants A, B, C (GHz): 13.0444, 0.62143, 0.60736
Dipole moment mu (Debye): 3.2247
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1691.9474
Zero-point vibrational energy (Hartree): 0.116055
Internal energy at 0 K (Hartree): -399.800008
Internal energy at 298.15 K (Hartree): -399.790995
Enthalpy at 298.15 K (Hartree): -399.790051
Free energy at 298.15 K (Hartree): -399.835502
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1475.4104559621
Atomization energy at 298.15 K (kcal/mol): -1483.0861460501
Atomization enthalpy at 298.15 K (kcal/mol): -1491.383697557
Atomization free energy at 298.15 K (kcal/mol): -1377.0477927031