Molecule SMILES: OCC1CC1C#CC=O
Rotational constants A, B, C (GHz): 3.55946, 0.66803, 0.59222
Dipole moment mu (Debye): 3.6416
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1806.0516
Zero-point vibrational energy (Hartree): 0.133637
Internal energy at 0 K (Hartree): -421.78331
Internal energy at 298.15 K (Hartree): -421.773497
Enthalpy at 298.15 K (Hartree): -421.772553
Free energy at 298.15 K (Hartree): -421.819591
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -1709.688431076
Atomization energy at 298.15 K (kcal/mol): -1718.6404744701
Atomization enthalpy at 298.15 K (kcal/mol): -1728.123390478
Atomization free energy at 298.15 K (kcal/mol): -1596.315125028