Molecule SMILES: CC#CC1CCC(=O)O1
Rotational constants A, B, C (GHz): 3.25654, 0.91564, 0.84302
Dipole moment mu (Debye): 4.5911
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1433.809
Zero-point vibrational energy (Hartree): 0.135411
Internal energy at 0 K (Hartree): -421.85281
Internal energy at 298.15 K (Hartree): -421.843802
Enthalpy at 298.15 K (Hartree): -421.842858
Free energy at 298.15 K (Hartree): -421.888764
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1753.3003065761
Atomization energy at 298.15 K (kcal/mol): -1762.7574947151
Atomization enthalpy at 298.15 K (kcal/mol): -1772.240410723
Atomization free energy at 298.15 K (kcal/mol): -1639.7218050851