Molecule SMILES: OCC(CC#C)C#N
Rotational constants A, B, C (GHz): 3.54236, 1.25476, 0.98757
Dipole moment mu (Debye): 3.0625
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1138.2625
Zero-point vibrational energy (Hartree): 0.116893
Internal energy at 0 K (Hartree): -362.636388
Internal energy at 298.15 K (Hartree): -362.627519
Enthalpy at 298.15 K (Hartree): -362.626575
Free energy at 298.15 K (Hartree): -362.670267
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1509.4132861451
Atomization energy at 298.15 K (kcal/mol): -1517.179965038
Atomization enthalpy at 298.15 K (kcal/mol): -1525.477516545
Atomization free energy at 298.15 K (kcal/mol): -1410.293219523