Molecule SMILES: C#CC1OC2C3CC3C12
Rotational constants A, B, C (GHz): 3.10305, 1.5799, 1.3267
Dipole moment mu (Debye): 1.939
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 989.8374
Zero-point vibrational energy (Hartree): 0.135834
Internal energy at 0 K (Hartree): -384.585656
Internal energy at 298.15 K (Hartree): -384.578375
Enthalpy at 298.15 K (Hartree): -384.57743
Free energy at 298.15 K (Hartree): -384.617205
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1722.334619953
Atomization energy at 298.15 K (kcal/mol): -1732.876143644
Atomization enthalpy at 298.15 K (kcal/mol): -1742.358432143
Atomization free energy at 298.15 K (kcal/mol): -1606.247964989