Molecule SMILES: CCCC(=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.51215, 0.93583, 0.71078
Dipole moment mu (Debye): 2.3497
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1620.3411
Zero-point vibrational energy (Hartree): 0.167915
Internal energy at 0 K (Hartree): -403.194343
Internal energy at 298.15 K (Hartree): -403.183605
Enthalpy at 298.15 K (Hartree): -403.182661
Free energy at 298.15 K (Hartree): -403.231646
Heat capacity at 298.15 K (cal/mol K): 37.096
Atomization energy at 0 K (kcal/mol): -1955.0017794641
Atomization energy at 298.15 K (kcal/mol): -1966.039035265
Atomization enthalpy at 298.15 K (kcal/mol): -1977.300939288
Atomization free energy at 298.15 K (kcal/mol): -1822.161261709