Molecule SMILES: CC1(CO1)C(C=O)C#C
Rotational constants A, B, C (GHz): 1.88638, 1.49436, 1.06221
Dipole moment mu (Debye): 3.7181
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1188.6472
Zero-point vibrational energy (Hartree): 0.131381
Internal energy at 0 K (Hartree): -421.774879
Internal energy at 298.15 K (Hartree): -421.765151
Enthalpy at 298.15 K (Hartree): -421.764207
Free energy at 298.15 K (Hartree): -421.810393
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -1704.3979026971
Atomization energy at 298.15 K (kcal/mol): -1713.403284356
Atomization enthalpy at 298.15 K (kcal/mol): -1722.886200364
Atomization free energy at 298.15 K (kcal/mol): -1590.543297246