Molecule SMILES: CC(CCCC=O)C#N
Rotational constants A, B, C (GHz): 4.81479, 0.53755, 0.50158
Dipole moment mu (Debye): 2.297
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 2099.8495
Zero-point vibrational energy (Hartree): 0.168474
Internal energy at 0 K (Hartree): -403.181557
Internal energy at 298.15 K (Hartree): -403.170947
Enthalpy at 298.15 K (Hartree): -403.170003
Free energy at 298.15 K (Hartree): -403.218971
Heat capacity at 298.15 K (cal/mol K): 36.218
Atomization energy at 0 K (kcal/mol): -1946.9784493901
Atomization energy at 298.15 K (kcal/mol): -1958.0960263431
Atomization enthalpy at 298.15 K (kcal/mol): -1969.357930366
Atomization free energy at 298.15 K (kcal/mol): -1814.2075851341