Molecule SMILES: OC(C#C)C1CC(O)C1
Rotational constants A, B, C (GHz): 2.8711, 1.15718, 1.09828
Dipole moment mu (Debye): 2.7427
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1198.5558
Zero-point vibrational energy (Hartree): 0.157873
Internal energy at 0 K (Hartree): -422.970875
Internal energy at 298.15 K (Hartree): -422.961832
Enthalpy at 298.15 K (Hartree): -422.960887
Free energy at 298.15 K (Hartree): -423.004421
Heat capacity at 298.15 K (cal/mol K): 35.065
Atomization energy at 0 K (kcal/mol): -1827.044536747
Atomization energy at 298.15 K (kcal/mol): -1838.2568675591
Atomization enthalpy at 298.15 K (kcal/mol): -1848.925148068
Atomization free energy at 298.15 K (kcal/mol): -1698.5840318121