Molecule SMILES: CC12CC3OC1(C#C)C23
Rotational constants A, B, C (GHz): 2.7641, 1.70924, 1.23181
Dipole moment mu (Debye): 2.119
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1026.4953
Zero-point vibrational energy (Hartree): 0.134185
Internal energy at 0 K (Hartree): -384.592817
Internal energy at 298.15 K (Hartree): -384.584887
Enthalpy at 298.15 K (Hartree): -384.583943
Free energy at 298.15 K (Hartree): -384.624852
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1726.8282119021
Atomization energy at 298.15 K (kcal/mol): -1736.962482252
Atomization enthalpy at 298.15 K (kcal/mol): -1746.44539826
Atomization free energy at 298.15 K (kcal/mol): -1611.046526312