Molecule SMILES: CC(C#C)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.24985, 1.2313, 1.13475
Dipole moment mu (Debye): 2.6197
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1217.6746
Zero-point vibrational energy (Hartree): 0.156009
Internal energy at 0 K (Hartree): -385.858369
Internal energy at 298.15 K (Hartree): -385.848596
Enthalpy at 298.15 K (Hartree): -385.847652
Free energy at 298.15 K (Hartree): -385.892997
Heat capacity at 298.15 K (cal/mol K): 35.982
Atomization energy at 0 K (kcal/mol): -1893.121861956
Atomization energy at 298.15 K (kcal/mol): -1903.8767387071
Atomization enthalpy at 298.15 K (kcal/mol): -1914.545646725
Atomization free energy at 298.15 K (kcal/mol): -1765.5963454311