Molecule SMILES: CC1(CC(O)C#C)CO1
Rotational constants A, B, C (GHz): 3.21442, 0.96179, 0.83051
Dipole moment mu (Debye): 2.781
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1414.2312
Zero-point vibrational energy (Hartree): 0.155651
Internal energy at 0 K (Hartree): -422.967527
Internal energy at 298.15 K (Hartree): -422.957547
Enthalpy at 298.15 K (Hartree): -422.956602
Free energy at 298.15 K (Hartree): -423.002654
Heat capacity at 298.15 K (cal/mol K): 36.81
Atomization energy at 0 K (kcal/mol): -1824.9436366151
Atomization energy at 298.15 K (kcal/mol): -1835.567991494
Atomization enthalpy at 298.15 K (kcal/mol): -1846.236272003
Atomization free energy at 298.15 K (kcal/mol): -1697.475223409