Molecule SMILES: CC1(CCC1)C#CC=O
Rotational constants A, B, C (GHz): 3.59392, 0.75793, 0.6985
Dipole moment mu (Debye): 3.9577
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1654.1309
Zero-point vibrational energy (Hartree): 0.157365
Internal energy at 0 K (Hartree): -385.863968
Internal energy at 298.15 K (Hartree): -385.854207
Enthalpy at 298.15 K (Hartree): -385.853263
Free energy at 298.15 K (Hartree): -385.902135
Heat capacity at 298.15 K (cal/mol K): 34.322
Atomization energy at 0 K (kcal/mol): -1896.6352848471
Atomization energy at 298.15 K (kcal/mol): -1907.3976917061
Atomization enthalpy at 298.15 K (kcal/mol): -1918.066599724
Atomization free energy at 298.15 K (kcal/mol): -1771.3305226731