Molecule SMILES: OCC12CC(C#C)C1O2
Rotational constants A, B, C (GHz): 4.72709, 0.92125, 0.90291
Dipole moment mu (Debye): 1.6368
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1317.3964
Zero-point vibrational energy (Hartree): 0.133825
Internal energy at 0 K (Hartree): -421.74519
Internal energy at 298.15 K (Hartree): -421.736412
Enthalpy at 298.15 K (Hartree): -421.735467
Free energy at 298.15 K (Hartree): -421.778986
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -1685.7677879961
Atomization energy at 298.15 K (kcal/mol): -1695.369303205
Atomization enthalpy at 298.15 K (kcal/mol): -1704.851591704
Atomization free energy at 298.15 K (kcal/mol): -1570.835122083