Molecule SMILES: CC12CC3C(O1)C23C#C
Rotational constants A, B, C (GHz): 2.69033, 1.56132, 1.31679
Dipole moment mu (Debye): 1.1834
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1030.6383
Zero-point vibrational energy (Hartree): 0.134247
Internal energy at 0 K (Hartree): -384.600434
Internal energy at 298.15 K (Hartree): -384.592474
Enthalpy at 298.15 K (Hartree): -384.59153
Free energy at 298.15 K (Hartree): -384.632588
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -1731.6079479551
Atomization energy at 298.15 K (kcal/mol): -1741.7233930351
Atomization enthalpy at 298.15 K (kcal/mol): -1751.206309043
Atomization free energy at 298.15 K (kcal/mol): -1615.9009359361