Molecule SMILES: CC1(C#C)C(O)C1CO
Rotational constants A, B, C (GHz): 2.91248, 1.05254, 1.00184
Dipole moment mu (Debye): 2.459
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1281.4282
Zero-point vibrational energy (Hartree): 0.15681
Internal energy at 0 K (Hartree): -422.969355
Internal energy at 298.15 K (Hartree): -422.959518
Enthalpy at 298.15 K (Hartree): -422.958574
Free energy at 298.15 K (Hartree): -423.003576
Heat capacity at 298.15 K (cal/mol K): 37.118
Atomization energy at 0 K (kcal/mol): -1826.0907230671
Atomization energy at 298.15 K (kcal/mol): -1836.8048117331
Atomization enthalpy at 298.15 K (kcal/mol): -1847.473719751
Atomization free energy at 298.15 K (kcal/mol): -1698.0537867071