Molecule SMILES: CC12CC(C)(O1)C2C#C
Rotational constants A, B, C (GHz): 2.0597, 1.80984, 1.15775
Dipole moment mu (Debye): 1.7443
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1127.1204
Zero-point vibrational energy (Hartree): 0.155768
Internal energy at 0 K (Hartree): -385.807975
Internal energy at 298.15 K (Hartree): -385.798779
Enthalpy at 298.15 K (Hartree): -385.797835
Free energy at 298.15 K (Hartree): -385.841254
Heat capacity at 298.15 K (cal/mol K): 35.445
Atomization energy at 0 K (kcal/mol): -1861.49917341
Atomization energy at 298.15 K (kcal/mol): -1872.6161228541
Atomization enthalpy at 298.15 K (kcal/mol): -1883.285030872
Atomization free energy at 298.15 K (kcal/mol): -1733.1271472441