Molecule SMILES: CCC#CC1(O)CC1O
Rotational constants A, B, C (GHz): 2.81743, 0.80508, 0.71514
Dipole moment mu (Debye): 1.9305
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1672.3957
Zero-point vibrational energy (Hartree): 0.155769
Internal energy at 0 K (Hartree): -422.978161
Internal energy at 298.15 K (Hartree): -422.967592
Enthalpy at 298.15 K (Hartree): -422.966648
Free energy at 298.15 K (Hartree): -423.015238
Heat capacity at 298.15 K (cal/mol K): 37.589
Atomization energy at 0 K (kcal/mol): -1831.6165673211
Atomization energy at 298.15 K (kcal/mol): -1841.8713193991
Atomization enthalpy at 298.15 K (kcal/mol): -1852.5402274171
Atomization free energy at 298.15 K (kcal/mol): -1705.3717966651