Molecule SMILES: CCOC(=O)CC#C
Rotational constants A, B, C (GHz): 3.97327, 1.19719, 0.99938
Dipole moment mu (Debye): 1.5605
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1178.7527
Zero-point vibrational energy (Hartree): 0.127544
Internal energy at 0 K (Hartree): -383.74314
Internal energy at 298.15 K (Hartree): -383.734023
Enthalpy at 298.15 K (Hartree): -383.733079
Free energy at 298.15 K (Hartree): -383.778535
Heat capacity at 298.15 K (cal/mol K): 31.392
Atomization energy at 0 K (kcal/mol): -1588.329445494
Atomization energy at 298.15 K (kcal/mol): -1596.829054899
Atomization enthalpy at 298.15 K (kcal/mol): -1605.719602411
Atomization free energy at 298.15 K (kcal/mol): -1483.527284877