Molecule SMILES: OCC#CC1CCO1
Rotational constants A, B, C (GHz): 5.82749, 0.82223, 0.79783
Dipole moment mu (Debye): 2.7948
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1438.5381
Zero-point vibrational energy (Hartree): 0.129481
Internal energy at 0 K (Hartree): -383.676129
Internal energy at 298.15 K (Hartree): -383.667442
Enthalpy at 298.15 K (Hartree): -383.666498
Free energy at 298.15 K (Hartree): -383.711724
Heat capacity at 298.15 K (cal/mol K): 29.224
Atomization energy at 0 K (kcal/mol): -1546.2794398951
Atomization energy at 298.15 K (kcal/mol): -1555.0488781701
Atomization enthalpy at 298.15 K (kcal/mol): -1563.939425682
Atomization free energy at 298.15 K (kcal/mol): -1441.6027810781