Molecule SMILES: C#CC1C2OCCOC12
Rotational constants A, B, C (GHz): 2.51138, 1.51995, 1.48532
Dipole moment mu (Debye): 1.2055
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 997.5226
Zero-point vibrational energy (Hartree): 0.135976
Internal energy at 0 K (Hartree): -421.757118
Internal energy at 298.15 K (Hartree): -421.749275
Enthalpy at 298.15 K (Hartree): -421.748331
Free energy at 298.15 K (Hartree): -421.789451
Heat capacity at 298.15 K (cal/mol K): 30.338
Atomization energy at 0 K (kcal/mol): -1693.2527153481
Atomization energy at 298.15 K (kcal/mol): -1703.440951472
Atomization enthalpy at 298.15 K (kcal/mol): -1712.9238674801
Atomization free energy at 298.15 K (kcal/mol): -1577.402003768