Molecule SMILES: CC12OC1C1CC21C#C
Rotational constants A, B, C (GHz): 2.69868, 1.65582, 1.19134
Dipole moment mu (Debye): 1.4021
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1048.2404
Zero-point vibrational energy (Hartree): 0.133295
Internal energy at 0 K (Hartree): -384.588439
Internal energy at 298.15 K (Hartree): -384.580201
Enthalpy at 298.15 K (Hartree): -384.579257
Free energy at 298.15 K (Hartree): -384.620759
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1724.0809775
Atomization energy at 298.15 K (kcal/mol): -1734.021975078
Atomization enthalpy at 298.15 K (kcal/mol): -1743.504891086
Atomization free energy at 298.15 K (kcal/mol): -1608.478131975