Molecule SMILES: CC#CC1CC(O)C1C
Rotational constants A, B, C (GHz): 3.67636, 0.80781, 0.74222
Dipole moment mu (Debye): 1.6005
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1612.9058
Zero-point vibrational energy (Hartree): 0.180519
Internal energy at 0 K (Hartree): -387.060471
Internal energy at 298.15 K (Hartree): -387.049983
Enthalpy at 298.15 K (Hartree): -387.049039
Free energy at 298.15 K (Hartree): -387.098112
Heat capacity at 298.15 K (cal/mol K): 37.51
Atomization energy at 0 K (kcal/mol): -2019.6000659601
Atomization energy at 298.15 K (kcal/mol): -2031.6833792641
Atomization enthalpy at 298.15 K (kcal/mol): -2043.538279292
Atomization free energy at 298.15 K (kcal/mol): -1880.5942722801