Molecule SMILES: CCC1(CC1)C#CC=O
Rotational constants A, B, C (GHz): 2.69956, 0.83883, 0.6952
Dipole moment mu (Debye): 4.2118
Isotropic polarizability alpha (Bohr^3): 90.55
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1644.6422
Zero-point vibrational energy (Hartree): 0.156889
Internal energy at 0 K (Hartree): -385.864915
Internal energy at 298.15 K (Hartree): -385.854923
Enthalpy at 298.15 K (Hartree): -385.853979
Free energy at 298.15 K (Hartree): -385.900857
Heat capacity at 298.15 K (cal/mol K): 35.192
Atomization energy at 0 K (kcal/mol): -1897.2295358701
Atomization energy at 298.15 K (kcal/mol): -1907.8469881501
Atomization enthalpy at 298.15 K (kcal/mol): -1918.515896168
Atomization free energy at 298.15 K (kcal/mol): -1770.528566171