Molecule SMILES: CC(C#C)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.15576, 1.32539, 1.15567
Dipole moment mu (Debye): 1.2283
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1190.6141
Zero-point vibrational energy (Hartree): 0.155483
Internal energy at 0 K (Hartree): -422.970693
Internal energy at 298.15 K (Hartree): -422.960654
Enthalpy at 298.15 K (Hartree): -422.95971
Free energy at 298.15 K (Hartree): -423.005133
Heat capacity at 298.15 K (cal/mol K): 37.919
Atomization energy at 0 K (kcal/mol): -1826.9303301091
Atomization energy at 298.15 K (kcal/mol): -1837.517661957
Atomization enthalpy at 298.15 K (kcal/mol): -1848.186569975
Atomization free energy at 298.15 K (kcal/mol): -1699.0308182201