Molecule SMILES: C#CC1C2OC2C11CC1
Rotational constants A, B, C (GHz): 2.2701, 1.75018, 1.21122
Dipole moment mu (Debye): 2.0017
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1055.828
Zero-point vibrational energy (Hartree): 0.1342
Internal energy at 0 K (Hartree): -384.593121
Internal energy at 298.15 K (Hartree): -384.585126
Enthalpy at 298.15 K (Hartree): -384.584182
Free energy at 298.15 K (Hartree): -384.625585
Heat capacity at 298.15 K (cal/mol K): 31.18
Atomization energy at 0 K (kcal/mol): -1727.018974638
Atomization energy at 298.15 K (kcal/mol): -1737.1124569031
Atomization enthalpy at 298.15 K (kcal/mol): -1746.595372911
Atomization free energy at 298.15 K (kcal/mol): -1611.506490409