Molecule SMILES: CC1(CO1)C(=O)CC#C
Rotational constants A, B, C (GHz): 3.53926, 1.0116, 0.85484
Dipole moment mu (Debye): 2.0239
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1347.2543
Zero-point vibrational energy (Hartree): 0.131471
Internal energy at 0 K (Hartree): -421.788065
Internal energy at 298.15 K (Hartree): -421.778394
Enthalpy at 298.15 K (Hartree): -421.77745
Free energy at 298.15 K (Hartree): -421.823284
Heat capacity at 298.15 K (cal/mol K): 34.692
Atomization energy at 0 K (kcal/mol): -1712.6722363711
Atomization energy at 298.15 K (kcal/mol): -1721.713386043
Atomization enthalpy at 298.15 K (kcal/mol): -1731.196302051
Atomization free energy at 298.15 K (kcal/mol): -1598.632515765