Molecule SMILES: CCCC(O)C#CC#N
Rotational constants A, B, C (GHz): 4.05695, 0.57178, 0.5165
Dipole moment mu (Debye): 4.493
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 2074.1556
Zero-point vibrational energy (Hartree): 0.145663
Internal energy at 0 K (Hartree): -401.938157
Internal energy at 298.15 K (Hartree): -401.927861
Enthalpy at 298.15 K (Hartree): -401.926917
Free energy at 298.15 K (Hartree): -401.974435
Heat capacity at 298.15 K (cal/mol K): 35.818
Atomization energy at 0 K (kcal/mol): -1794.5853787041
Atomization energy at 298.15 K (kcal/mol): -1804.122887995
Atomization enthalpy at 298.15 K (kcal/mol): -1814.198800008
Atomization free energy at 298.15 K (kcal/mol): -1674.4726259961