Molecule SMILES: CC1(O)C(CC1=O)C#C
Rotational constants A, B, C (GHz): 2.70472, 1.30465, 1.08906
Dipole moment mu (Debye): 1.237
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1150.4359
Zero-point vibrational energy (Hartree): 0.131779
Internal energy at 0 K (Hartree): -421.796178
Internal energy at 298.15 K (Hartree): -421.786603
Enthalpy at 298.15 K (Hartree): -421.785658
Free energy at 298.15 K (Hartree): -421.830505
Heat capacity at 298.15 K (cal/mol K): 35.282
Atomization energy at 0 K (kcal/mol): -1717.7632168881
Atomization energy at 298.15 K (kcal/mol): -1726.864607424
Atomization enthalpy at 298.15 K (kcal/mol): -1736.346895923
Atomization free energy at 298.15 K (kcal/mol): -1603.1637582541