Molecule SMILES: CC1C2OC1(C#C)C2=O
Rotational constants A, B, C (GHz): 2.02217, 1.85058, 1.16398
Dipole moment mu (Debye): 2.8975
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1062.0992
Zero-point vibrational energy (Hartree): 0.109523
Internal energy at 0 K (Hartree): -420.533454
Internal energy at 298.15 K (Hartree): -420.525164
Enthalpy at 298.15 K (Hartree): -420.52422
Free energy at 298.15 K (Hartree): -420.566202
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1553.2441622861
Atomization energy at 298.15 K (kcal/mol): -1561.3747963991
Atomization enthalpy at 298.15 K (kcal/mol): -1569.671720397
Atomization free energy at 298.15 K (kcal/mol): -1451.024828713