Molecule SMILES: CC1C(C=O)C1(O)C#C
Rotational constants A, B, C (GHz): 2.21895, 1.22607, 0.99382
Dipole moment mu (Debye): 2.6861
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1251.752
Zero-point vibrational energy (Hartree): 0.131801
Internal energy at 0 K (Hartree): -421.783571
Internal energy at 298.15 K (Hartree): -421.773783
Enthalpy at 298.15 K (Hartree): -421.772839
Free energy at 298.15 K (Hartree): -421.818125
Heat capacity at 298.15 K (cal/mol K): 35.604
Atomization energy at 0 K (kcal/mol): -1709.8522109251
Atomization energy at 298.15 K (kcal/mol): -1718.819942044
Atomization enthalpy at 298.15 K (kcal/mol): -1728.302858052
Atomization free energy at 298.15 K (kcal/mol): -1595.395196834