Molecule SMILES: CC1C(C#C)C1(O)C=O
Rotational constants A, B, C (GHz): 2.43151, 1.25858, 1.13166
Dipole moment mu (Debye): 2.5202
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1165.4063
Zero-point vibrational energy (Hartree): 0.131583
Internal energy at 0 K (Hartree): -421.792676
Internal energy at 298.15 K (Hartree): -421.782882
Enthalpy at 298.15 K (Hartree): -421.781937
Free energy at 298.15 K (Hartree): -421.827112
Heat capacity at 298.15 K (cal/mol K): 35.478
Atomization energy at 0 K (kcal/mol): -1715.56568037
Atomization energy at 298.15 K (kcal/mol): -1724.5296464351
Atomization enthalpy at 298.15 K (kcal/mol): -1734.0119349341
Atomization free energy at 298.15 K (kcal/mol): -1601.0346202171