Molecule SMILES: CCC(=O)C(=O)CC#N
Rotational constants A, B, C (GHz): 5.01893, 0.77641, 0.68071
Dipole moment mu (Debye): 4.333
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.1053
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1588.4212
Zero-point vibrational energy (Hartree): 0.120493
Internal energy at 0 K (Hartree): -437.931753
Internal energy at 298.15 K (Hartree): -437.921729
Enthalpy at 298.15 K (Hartree): -437.920785
Free energy at 298.15 K (Hartree): -437.968679
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1654.2335782191
Atomization energy at 298.15 K (kcal/mol): -1662.164036961
Atomization enthalpy at 298.15 K (kcal/mol): -1671.0539569641
Atomization free energy at 298.15 K (kcal/mol): -1547.642389443