Molecule SMILES: CC1CC(C#C)C1CO
Rotational constants A, B, C (GHz): 2.30121, 1.32823, 0.9538
Dipole moment mu (Debye): 1.9634
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1292.1442
Zero-point vibrational energy (Hartree): 0.181282
Internal energy at 0 K (Hartree): -387.046494
Internal energy at 298.15 K (Hartree): -387.036813
Enthalpy at 298.15 K (Hartree): -387.035869
Free energy at 298.15 K (Hartree): -387.080708
Heat capacity at 298.15 K (cal/mol K): 36.906
Atomization energy at 0 K (kcal/mol): -2010.8293726671
Atomization energy at 298.15 K (kcal/mol): -2023.4190857341
Atomization enthalpy at 298.15 K (kcal/mol): -2035.273985762
Atomization free energy at 298.15 K (kcal/mol): -1869.6731056441