Molecule SMILES: CC#CC1(CC1)C(=O)C
Rotational constants A, B, C (GHz): 2.59277, 1.0834, 0.82031
Dipole moment mu (Debye): 2.8857
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1440.1366
Zero-point vibrational energy (Hartree): 0.15594
Internal energy at 0 K (Hartree): -385.884238
Internal energy at 298.15 K (Hartree): -385.873873
Enthalpy at 298.15 K (Hartree): -385.872929
Free energy at 298.15 K (Hartree): -385.921696
Heat capacity at 298.15 K (cal/mol K): 36.274
Atomization energy at 0 K (kcal/mol): -1909.354892277
Atomization energy at 298.15 K (kcal/mol): -1919.7382837001
Atomization enthalpy at 298.15 K (kcal/mol): -1930.407191718
Atomization free energy at 298.15 K (kcal/mol): -1783.6052262221