Molecule SMILES: CC#CCC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.58669, 0.95805, 0.81195
Dipole moment mu (Debye): 2.8132
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1503.877
Zero-point vibrational energy (Hartree): 0.156298
Internal energy at 0 K (Hartree): -385.86965
Internal energy at 298.15 K (Hartree): -385.859463
Enthalpy at 298.15 K (Hartree): -385.858519
Free energy at 298.15 K (Hartree): -385.906817
Heat capacity at 298.15 K (cal/mol K): 35.431
Atomization energy at 0 K (kcal/mol): -1900.200790985
Atomization energy at 298.15 K (kcal/mol): -1910.6958790101
Atomization enthalpy at 298.15 K (kcal/mol): -1921.364787028
Atomization free energy at 298.15 K (kcal/mol): -1774.2685198111