Molecule SMILES: CC12OC1C1(CC21)C#C
Rotational constants A, B, C (GHz): 3.57611, 1.20286, 1.14612
Dipole moment mu (Debye): 1.6416
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1135.775
Zero-point vibrational energy (Hartree): 0.133199
Internal energy at 0 K (Hartree): -384.588095
Internal energy at 298.15 K (Hartree): -384.579852
Enthalpy at 298.15 K (Hartree): -384.578908
Free energy at 298.15 K (Hartree): -384.620459
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1723.8651144041
Atomization energy at 298.15 K (kcal/mol): -1733.802974437
Atomization enthalpy at 298.15 K (kcal/mol): -1743.285890445
Atomization free energy at 298.15 K (kcal/mol): -1608.289879275