Molecule SMILES: CC(CO)CC#CC#N
Rotational constants A, B, C (GHz): 5.65627, 0.54212, 0.51851
Dipole moment mu (Debye): 6.32
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 2035.7336
Zero-point vibrational energy (Hartree): 0.145694
Internal energy at 0 K (Hartree): -401.938298
Internal energy at 298.15 K (Hartree): -401.928017
Enthalpy at 298.15 K (Hartree): -401.927072
Free energy at 298.15 K (Hartree): -401.974406
Heat capacity at 298.15 K (cal/mol K): 35.779
Atomization energy at 0 K (kcal/mol): -1794.673857473
Atomization energy at 298.15 K (kcal/mol): -1804.220779399
Atomization enthalpy at 298.15 K (kcal/mol): -1814.296063903
Atomization free energy at 298.15 K (kcal/mol): -1674.454428235