Molecule SMILES: CC#CC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.1436, 1.00553, 0.81832
Dipole moment mu (Debye): 3.3426
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1420.691
Zero-point vibrational energy (Hartree): 0.135012
Internal energy at 0 K (Hartree): -384.703212
Internal energy at 298.15 K (Hartree): -384.6941
Enthalpy at 298.15 K (Hartree): -384.693156
Free energy at 298.15 K (Hartree): -384.740862
Heat capacity at 298.15 K (cal/mol K): 31.734
Atomization energy at 0 K (kcal/mol): -1796.1020679571
Atomization energy at 298.15 K (kcal/mol): -1805.4946226691
Atomization enthalpy at 298.15 K (kcal/mol): -1814.977538677
Atomization free energy at 298.15 K (kcal/mol): -1683.8438454021