Molecule SMILES: CC#CCC1(COC1)C
Rotational constants A, B, C (GHz): 3.4396, 0.80852, 0.77217
Dipole moment mu (Debye): 2.0243
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1599.77
Zero-point vibrational energy (Hartree): 0.180215
Internal energy at 0 K (Hartree): -387.051247
Internal energy at 298.15 K (Hartree): -387.04079
Enthalpy at 298.15 K (Hartree): -387.039846
Free energy at 298.15 K (Hartree): -387.088641
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -2013.8119229441
Atomization energy at 298.15 K (kcal/mol): -2025.9146890271
Atomization enthalpy at 298.15 K (kcal/mol): -2037.769589055
Atomization free energy at 298.15 K (kcal/mol): -1874.6511345411