Molecule SMILES: CCC(O)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.21661, 1.18775, 1.02576
Dipole moment mu (Debye): 1.32
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1323.6072
Zero-point vibrational energy (Hartree): 0.179572
Internal energy at 0 K (Hartree): -387.049022
Internal energy at 298.15 K (Hartree): -387.038697
Enthalpy at 298.15 K (Hartree): -387.037753
Free energy at 298.15 K (Hartree): -387.084108
Heat capacity at 298.15 K (cal/mol K): 38.65
Atomization energy at 0 K (kcal/mol): -2012.415715419
Atomization energy at 298.15 K (kcal/mol): -2024.60131269
Atomization enthalpy at 298.15 K (kcal/mol): -2036.456212718
Atomization free energy at 298.15 K (kcal/mol): -1871.806636244