Molecule SMILES: CC12C(O)C1CC2C#C
Rotational constants A, B, C (GHz): 2.17507, 1.52241, 1.36375
Dipole moment mu (Debye): 1.7329
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1085.122
Zero-point vibrational energy (Hartree): 0.157376
Internal energy at 0 K (Hartree): -385.82808
Internal energy at 298.15 K (Hartree): -385.818938
Enthalpy at 298.15 K (Hartree): -385.817994
Free energy at 298.15 K (Hartree): -385.86132
Heat capacity at 298.15 K (cal/mol K): 35.107
Atomization energy at 0 K (kcal/mol): -1874.115241855
Atomization energy at 298.15 K (kcal/mol): -1885.266076785
Atomization enthalpy at 298.15 K (kcal/mol): -1895.934984803
Atomization free energy at 298.15 K (kcal/mol): -1745.718742838