Molecule SMILES: CC#CC1(O)CC1(C)C
Rotational constants A, B, C (GHz): 2.81049, 0.98281, 0.84103
Dipole moment mu (Debye): 1.5017
Isotropic polarizability alpha (Bohr^3): 89.95
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1494.7767
Zero-point vibrational energy (Hartree): 0.178343
Internal energy at 0 K (Hartree): -387.060487
Internal energy at 298.15 K (Hartree): -387.049394
Enthalpy at 298.15 K (Hartree): -387.04845
Free energy at 298.15 K (Hartree): -387.097269
Heat capacity at 298.15 K (cal/mol K): 39.964
Atomization energy at 0 K (kcal/mol): -2019.6101061041
Atomization energy at 298.15 K (kcal/mol): -2031.3137764631
Atomization enthalpy at 298.15 K (kcal/mol): -2043.168676491
Atomization free energy at 298.15 K (kcal/mol): -1880.065282193