Molecule SMILES: CC12CC1C1(OC21)C#C
Rotational constants A, B, C (GHz): 3.62046, 1.18944, 1.15287
Dipole moment mu (Debye): 2.0477
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1139.5365
Zero-point vibrational energy (Hartree): 0.13323
Internal energy at 0 K (Hartree): -384.581099
Internal energy at 298.15 K (Hartree): -384.572901
Enthalpy at 298.15 K (Hartree): -384.571957
Free energy at 298.15 K (Hartree): -384.613429
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1719.47506144
Atomization energy at 298.15 K (kcal/mol): -1729.4411593781
Atomization enthalpy at 298.15 K (kcal/mol): -1738.924075386
Atomization free energy at 298.15 K (kcal/mol): -1603.8784910051