Molecule SMILES: CC12OCC1C2(C)C#C
Rotational constants A, B, C (GHz): 2.62173, 1.48526, 1.2024
Dipole moment mu (Debye): 1.1116
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1108.4994
Zero-point vibrational energy (Hartree): 0.156436
Internal energy at 0 K (Hartree): -385.822291
Internal energy at 298.15 K (Hartree): -385.813068
Enthalpy at 298.15 K (Hartree): -385.812124
Free energy at 298.15 K (Hartree): -385.855502
Heat capacity at 298.15 K (cal/mol K): 35.33
Atomization energy at 0 K (kcal/mol): -1870.4825922541
Atomization energy at 298.15 K (kcal/mol): -1881.582598955
Atomization enthalpy at 298.15 K (kcal/mol): -1892.251506973
Atomization free energy at 298.15 K (kcal/mol): -1742.067895476