Molecule SMILES: CC#CC1(O)CC(C)C1
Rotational constants A, B, C (GHz): 2.19372, 1.12671, 0.85445
Dipole moment mu (Debye): 1.7374
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1460.2509
Zero-point vibrational energy (Hartree): 0.179756
Internal energy at 0 K (Hartree): -387.060808
Internal energy at 298.15 K (Hartree): -387.050265
Enthalpy at 298.15 K (Hartree): -387.049321
Free energy at 298.15 K (Hartree): -387.097642
Heat capacity at 298.15 K (cal/mol K): 38.033
Atomization energy at 0 K (kcal/mol): -2019.8115364931
Atomization energy at 298.15 K (kcal/mol): -2031.8603368021
Atomization enthalpy at 298.15 K (kcal/mol): -2043.71523683
Atomization free energy at 298.15 K (kcal/mol): -1880.2993430501