Molecule SMILES: C(C=O)C(CC=O)C#N
Rotational constants A, B, C (GHz): 2.73904, 0.82088, 0.66845
Dipole moment mu (Debye): 2.0385
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1588.1251
Zero-point vibrational energy (Hartree): 0.120659
Internal energy at 0 K (Hartree): -437.91015
Internal energy at 298.15 K (Hartree): -437.900223
Enthalpy at 298.15 K (Hartree): -437.899279
Free energy at 298.15 K (Hartree): -437.947224
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -1640.6775012921
Atomization energy at 298.15 K (kcal/mol): -1648.668828407
Atomization enthalpy at 298.15 K (kcal/mol): -1657.55874841
Atomization free energy at 298.15 K (kcal/mol): -1534.1791838481