Molecule SMILES: CC(O)CC(=O)CC#N
Rotational constants A, B, C (GHz): 5.03162, 0.71129, 0.6424
Dipole moment mu (Debye): 5.1437
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1693.7269
Zero-point vibrational energy (Hartree): 0.144699
Internal energy at 0 K (Hartree): -439.120401
Internal energy at 298.15 K (Hartree): -439.110369
Enthalpy at 298.15 K (Hartree): -439.109425
Free energy at 298.15 K (Hartree): -439.156612
Heat capacity at 298.15 K (cal/mol K): 35.23
Atomization energy at 0 K (kcal/mol): -1772.2692761371
Atomization energy at 298.15 K (kcal/mol): -1781.971820295
Atomization enthalpy at 298.15 K (kcal/mol): -1792.047732308
Atomization free energy at 298.15 K (kcal/mol): -1651.8584566541