Molecule SMILES: CCC(C=O)(C=O)C#N
Rotational constants A, B, C (GHz): 1.77705, 1.51669, 1.17513
Dipole moment mu (Debye): 3.2196
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1143.2363
Zero-point vibrational energy (Hartree): 0.12021
Internal energy at 0 K (Hartree): -437.910123
Internal energy at 298.15 K (Hartree): -437.90013
Enthalpy at 298.15 K (Hartree): -437.899186
Free energy at 298.15 K (Hartree): -437.945761
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1640.6605585491
Atomization energy at 298.15 K (kcal/mol): -1648.61047007
Atomization enthalpy at 298.15 K (kcal/mol): -1657.500390073
Atomization free energy at 298.15 K (kcal/mol): -1533.261138181