Molecule SMILES: CCOC(=O)CCC#C
Rotational constants A, B, C (GHz): 5.62209, 0.59549, 0.54569
Dipole moment mu (Debye): 2.0048
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 2001.82
Zero-point vibrational energy (Hartree): 0.155672
Internal energy at 0 K (Hartree): -423.037344
Internal energy at 298.15 K (Hartree): -423.026691
Enthalpy at 298.15 K (Hartree): -423.025747
Free energy at 298.15 K (Hartree): -423.07525
Heat capacity at 298.15 K (cal/mol K): 36.451
Atomization energy at 0 K (kcal/mol): -1868.7544324681
Atomization energy at 298.15 K (kcal/mol): -1878.95647379
Atomization enthalpy at 298.15 K (kcal/mol): -1889.625381808
Atomization free energy at 298.15 K (kcal/mol): -1743.029866773