Molecule SMILES: CC(CC#N)C(O)C#C
Rotational constants A, B, C (GHz): 3.6041, 0.83858, 0.77193
Dipole moment mu (Debye): 4.0314
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1472.9326
Zero-point vibrational energy (Hartree): 0.144669
Internal energy at 0 K (Hartree): -401.929125
Internal energy at 298.15 K (Hartree): -401.918868
Enthalpy at 298.15 K (Hartree): -401.917924
Free energy at 298.15 K (Hartree): -401.964557
Heat capacity at 298.15 K (cal/mol K): 36.72
Atomization energy at 0 K (kcal/mol): -1788.917717416
Atomization energy at 298.15 K (kcal/mol): -1798.479699558
Atomization enthalpy at 298.15 K (kcal/mol): -1808.5556115711
Atomization free energy at 298.15 K (kcal/mol): -1668.2740920941