Molecule SMILES: CC#CC1(O)CC1CO
Rotational constants A, B, C (GHz): 2.12843, 0.99012, 0.74737
Dipole moment mu (Debye): 2.445
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1564.8051
Zero-point vibrational energy (Hartree): 0.155672
Internal energy at 0 K (Hartree): -422.976271
Internal energy at 298.15 K (Hartree): -422.96549
Enthalpy at 298.15 K (Hartree): -422.964546
Free energy at 298.15 K (Hartree): -423.013961
Heat capacity at 298.15 K (cal/mol K): 37.629
Atomization energy at 0 K (kcal/mol): -1830.4305753111
Atomization energy at 298.15 K (kcal/mol): -1840.552295481
Atomization enthalpy at 298.15 K (kcal/mol): -1851.221203499
Atomization free energy at 298.15 K (kcal/mol): -1704.570467672