Molecule SMILES: CCC1C(O)C1(C)C#C
Rotational constants A, B, C (GHz): 2.49196, 1.06425, 0.96726
Dipole moment mu (Debye): 0.7644
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1373.479
Zero-point vibrational energy (Hartree): 0.179132
Internal energy at 0 K (Hartree): -387.047064
Internal energy at 298.15 K (Hartree): -387.036385
Enthalpy at 298.15 K (Hartree): -387.035441
Free energy at 298.15 K (Hartree): -387.082468
Heat capacity at 298.15 K (cal/mol K): 39.437
Atomization energy at 0 K (kcal/mol): -2011.187052797
Atomization energy at 298.15 K (kcal/mol): -2023.1505118821
Atomization enthalpy at 298.15 K (kcal/mol): -2035.00541191
Atomization free energy at 298.15 K (kcal/mol): -1870.7775214841