Molecule SMILES: OCC1(CO1)C#CC#N
Rotational constants A, B, C (GHz): 3.04072, 0.85257, 0.71637
Dipole moment mu (Debye): 5.2515
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1501.4949
Zero-point vibrational energy (Hartree): 0.099296
Internal energy at 0 K (Hartree): -436.635931
Internal energy at 298.15 K (Hartree): -436.62705
Enthalpy at 298.15 K (Hartree): -436.626106
Free energy at 298.15 K (Hartree): -436.670518
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1468.9452307351
Atomization energy at 298.15 K (kcal/mol): -1475.815826776
Atomization enthalpy at 298.15 K (kcal/mol): -1483.519754769
Atomization free energy at 298.15 K (kcal/mol): -1374.2572601801