Molecule SMILES: CC1(CO)CC1(C)C#C
Rotational constants A, B, C (GHz): 2.23276, 1.3319, 0.98207
Dipole moment mu (Debye): 0.8116
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1285.543
Zero-point vibrational energy (Hartree): 0.178747
Internal energy at 0 K (Hartree): -387.045059
Internal energy at 298.15 K (Hartree): -387.034343
Enthalpy at 298.15 K (Hartree): -387.033399
Free energy at 298.15 K (Hartree): -387.080134
Heat capacity at 298.15 K (cal/mol K): 39.828
Atomization energy at 0 K (kcal/mol): -2009.928897252
Atomization energy at 298.15 K (kcal/mol): -2021.869138504
Atomization enthalpy at 298.15 K (kcal/mol): -2033.724038532
Atomization free energy at 298.15 K (kcal/mol): -1869.312915478