Molecule SMILES: C#CC1COC11COC1
Rotational constants A, B, C (GHz): 2.47202, 1.48726, 1.09633
Dipole moment mu (Debye): 2.1928
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1117.7865
Zero-point vibrational energy (Hartree): 0.134412
Internal energy at 0 K (Hartree): -421.745071
Internal energy at 298.15 K (Hartree): -421.736672
Enthalpy at 298.15 K (Hartree): -421.735728
Free energy at 298.15 K (Hartree): -421.778815
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1685.6931144251
Atomization energy at 298.15 K (kcal/mol): -1695.532455545
Atomization enthalpy at 298.15 K (kcal/mol): -1705.015371553
Atomization free energy at 298.15 K (kcal/mol): -1570.727818044