Molecule SMILES: CC(O)(CC#C)C1CO1
Rotational constants A, B, C (GHz): 3.54668, 1.00838, 0.94601
Dipole moment mu (Debye): 1.814
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1302.3996
Zero-point vibrational energy (Hartree): 0.155648
Internal energy at 0 K (Hartree): -422.971478
Internal energy at 298.15 K (Hartree): -422.961708
Enthalpy at 298.15 K (Hartree): -422.960764
Free energy at 298.15 K (Hartree): -423.005868
Heat capacity at 298.15 K (cal/mol K): 36.657
Atomization energy at 0 K (kcal/mol): -1827.4229246741
Atomization energy at 298.15 K (kcal/mol): -1838.1790564431
Atomization enthalpy at 298.15 K (kcal/mol): -1848.847964461
Atomization free energy at 298.15 K (kcal/mol): -1699.4920373351