Molecule SMILES: OCC12OC1CC2C#C
Rotational constants A, B, C (GHz): 2.04998, 1.67574, 1.10612
Dipole moment mu (Debye): 2.0988
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1122.4572
Zero-point vibrational energy (Hartree): 0.133675
Internal energy at 0 K (Hartree): -421.745109
Internal energy at 298.15 K (Hartree): -421.736269
Enthalpy at 298.15 K (Hartree): -421.735325
Free energy at 298.15 K (Hartree): -421.779092
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -1685.7169597671
Atomization energy at 298.15 K (kcal/mol): -1695.279569418
Atomization enthalpy at 298.15 K (kcal/mol): -1704.762485426
Atomization free energy at 298.15 K (kcal/mol): -1570.901638037