Molecule SMILES: CC1(COC1)OCC#C
Rotational constants A, B, C (GHz): 2.82834, 1.17535, 1.03975
Dipole moment mu (Debye): 2.2804
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1223.1233
Zero-point vibrational energy (Hartree): 0.156382
Internal energy at 0 K (Hartree): -422.954188
Internal energy at 298.15 K (Hartree): -422.944752
Enthalpy at 298.15 K (Hartree): -422.943808
Free energy at 298.15 K (Hartree): -422.988764
Heat capacity at 298.15 K (cal/mol K): 34.786
Atomization energy at 0 K (kcal/mol): -1816.573294064
Atomization energy at 298.15 K (kcal/mol): -1827.539013839
Atomization enthalpy at 298.15 K (kcal/mol): -1838.207921857
Atomization free energy at 298.15 K (kcal/mol): -1688.759123399