Molecule SMILES: CC#CC1CC1(C)C=O
Rotational constants A, B, C (GHz): 3.6612, 0.80538, 0.75015
Dipole moment mu (Debye): 3.0582
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1586.1874
Zero-point vibrational energy (Hartree): 0.155694
Internal energy at 0 K (Hartree): -385.876062
Internal energy at 298.15 K (Hartree): -385.865567
Enthalpy at 298.15 K (Hartree): -385.864623
Free energy at 298.15 K (Hartree): -385.913219
Heat capacity at 298.15 K (cal/mol K): 36.226
Atomization energy at 0 K (kcal/mol): -1904.2243786931
Atomization energy at 298.15 K (kcal/mol): -1914.5261939461
Atomization enthalpy at 298.15 K (kcal/mol): -1925.195101964
Atomization free energy at 298.15 K (kcal/mol): -1778.2858324291