Molecule SMILES: CC#CC1(CCC1)C=O
Rotational constants A, B, C (GHz): 2.73442, 0.99763, 0.83986
Dipole moment mu (Debye): 2.7496
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1455.5784
Zero-point vibrational energy (Hartree): 0.156811
Internal energy at 0 K (Hartree): -385.868781
Internal energy at 298.15 K (Hartree): -385.858782
Enthalpy at 298.15 K (Hartree): -385.857838
Free energy at 298.15 K (Hartree): -385.906
Heat capacity at 298.15 K (cal/mol K): 34.73
Atomization energy at 0 K (kcal/mol): -1899.6554856641
Atomization energy at 298.15 K (kcal/mol): -1910.2685453811
Atomization enthalpy at 298.15 K (kcal/mol): -1920.937453399
Atomization free energy at 298.15 K (kcal/mol): -1773.7558449581