Molecule SMILES: CC(CO)(OC=O)C#C
Rotational constants A, B, C (GHz): 2.16441, 1.19933, 1.08172
Dipole moment mu (Debye): 4.7847
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1221.3889
Zero-point vibrational energy (Hartree): 0.13123
Internal energy at 0 K (Hartree): -458.936736
Internal energy at 298.15 K (Hartree): -458.926483
Enthalpy at 298.15 K (Hartree): -458.925539
Free energy at 298.15 K (Hartree): -458.972496
Heat capacity at 298.15 K (cal/mol K): 36.147
Atomization energy at 0 K (kcal/mol): -1669.2887741471
Atomization energy at 298.15 K (kcal/mol): -1677.964086072
Atomization enthalpy at 298.15 K (kcal/mol): -1687.44700208
Atomization free energy at 298.15 K (kcal/mol): -1555.332512238