Molecule SMILES: CC#CC1CC(C)C1=O
Rotational constants A, B, C (GHz): 3.38835, 0.81817, 0.74793
Dipole moment mu (Debye): 2.456
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1618.2708
Zero-point vibrational energy (Hartree): 0.156512
Internal energy at 0 K (Hartree): -385.882407
Internal energy at 298.15 K (Hartree): -385.872217
Enthalpy at 298.15 K (Hartree): -385.871273
Free energy at 298.15 K (Hartree): -385.919555
Heat capacity at 298.15 K (cal/mol K): 35.311
Atomization energy at 0 K (kcal/mol): -1908.2059232981
Atomization energy at 298.15 K (kcal/mol): -1918.6991287961
Atomization enthalpy at 298.15 K (kcal/mol): -1929.368036814
Atomization free energy at 298.15 K (kcal/mol): -1782.2617294531