Molecule SMILES: CCC(=O)CC(C)C#N
Rotational constants A, B, C (GHz): 3.98553, 0.72877, 0.67107
Dipole moment mu (Debye): 3.9581
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1714.4096
Zero-point vibrational energy (Hartree): 0.168069
Internal energy at 0 K (Hartree): -403.198116
Internal energy at 298.15 K (Hartree): -403.187455
Enthalpy at 298.15 K (Hartree): -403.186511
Free energy at 298.15 K (Hartree): -403.235003
Heat capacity at 298.15 K (cal/mol K): 37.023
Atomization energy at 0 K (kcal/mol): -1957.3693709211
Atomization energy at 298.15 K (kcal/mol): -1968.454944915
Atomization enthalpy at 298.15 K (kcal/mol): -1979.716848938
Atomization free energy at 298.15 K (kcal/mol): -1824.267809422