Molecule SMILES: CC#CC(O)CC#N
Rotational constants A, B, C (GHz): 6.33967, 0.84029, 0.76542
Dipole moment mu (Debye): 5.8934
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1430.8545
Zero-point vibrational energy (Hartree): 0.116341
Internal energy at 0 K (Hartree): -362.648802
Internal energy at 298.15 K (Hartree): -362.639334
Enthalpy at 298.15 K (Hartree): -362.63839
Free energy at 298.15 K (Hartree): -362.684462
Heat capacity at 298.15 K (cal/mol K): 31.508
Atomization energy at 0 K (kcal/mol): -1517.203182871
Atomization energy at 298.15 K (kcal/mol): -1524.5939838731
Atomization enthalpy at 298.15 K (kcal/mol): -1532.89153538
Atomization free energy at 298.15 K (kcal/mol): -1419.200709778