Molecule SMILES: CCC(=O)C#CC1CO1
Rotational constants A, B, C (GHz): 4.84374, 0.60308, 0.55975
Dipole moment mu (Debye): 2.2321
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1959.9794
Zero-point vibrational energy (Hartree): 0.132835
Internal energy at 0 K (Hartree): -421.789836
Internal energy at 298.15 K (Hartree): -421.779988
Enthalpy at 298.15 K (Hartree): -421.779044
Free energy at 298.15 K (Hartree): -421.826814
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1713.7835548101
Atomization energy at 298.15 K (kcal/mol): -1722.713635389
Atomization enthalpy at 298.15 K (kcal/mol): -1732.196551397
Atomization free energy at 298.15 K (kcal/mol): -1600.847622535