Molecule SMILES: C#CC1C2C3COC2C13
Rotational constants A, B, C (GHz): 5.10109, 1.19281, 1.0998
Dipole moment mu (Debye): 0.8403
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1097.4066
Zero-point vibrational energy (Hartree): 0.136893
Internal energy at 0 K (Hartree): -384.607595
Internal energy at 298.15 K (Hartree): -384.600643
Enthalpy at 298.15 K (Hartree): -384.599699
Free energy at 298.15 K (Hartree): -384.638817
Heat capacity at 298.15 K (cal/mol K): 28.28
Atomization energy at 0 K (kcal/mol): -1736.1015399041
Atomization energy at 298.15 K (kcal/mol): -1746.8495140561
Atomization enthalpy at 298.15 K (kcal/mol): -1756.332430064
Atomization free energy at 298.15 K (kcal/mol): -1619.8096894971