Molecule SMILES: OCC#CC1CO1
Rotational constants A, B, C (GHz): 11.23627, 0.99185, 0.96182
Dipole moment mu (Debye): 1.4234
Isotropic polarizability alpha (Bohr^3): 60.21
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1153.0705
Zero-point vibrational energy (Hartree): 0.100258
Internal energy at 0 K (Hartree): -344.385642
Internal energy at 298.15 K (Hartree): -344.378053
Enthalpy at 298.15 K (Hartree): -344.377109
Free energy at 298.15 K (Hartree): -344.41872
Heat capacity at 298.15 K (cal/mol K): 25.335
Atomization energy at 0 K (kcal/mol): -1268.1869038741
Atomization energy at 298.15 K (kcal/mol): -1274.97906129
Atomization enthalpy at 298.15 K (kcal/mol): -1282.091248296
Atomization free energy at 298.15 K (kcal/mol): -1184.4288850811