Molecule SMILES: CC(C#C)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.61799, 0.98314, 0.89936
Dipole moment mu (Debye): 1.8814
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1339.2381
Zero-point vibrational energy (Hartree): 0.156591
Internal energy at 0 K (Hartree): -422.965508
Internal energy at 298.15 K (Hartree): -422.955807
Enthalpy at 298.15 K (Hartree): -422.954863
Free energy at 298.15 K (Hartree): -423.000123
Heat capacity at 298.15 K (cal/mol K): 35.912
Atomization energy at 0 K (kcal/mol): -1823.6766959441
Atomization energy at 298.15 K (kcal/mol): -1834.4761258341
Atomization enthalpy at 298.15 K (kcal/mol): -1845.145033852
Atomization free energy at 298.15 K (kcal/mol): -1695.88699813