Molecule SMILES: CCCC1(COC1)C#C
Rotational constants A, B, C (GHz): 2.11256, 1.17593, 0.87986
Dipole moment mu (Debye): 1.5291
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1416.1283
Zero-point vibrational energy (Hartree): 0.180402
Internal energy at 0 K (Hartree): -387.038957
Internal energy at 298.15 K (Hartree): -387.028958
Enthalpy at 298.15 K (Hartree): -387.028013
Free energy at 298.15 K (Hartree): -387.074272
Heat capacity at 298.15 K (cal/mol K): 36.507
Atomization energy at 0 K (kcal/mol): -2006.099837334
Atomization energy at 298.15 K (kcal/mol): -2018.4900025391
Atomization enthalpy at 298.15 K (kcal/mol): -2030.344275058
Atomization free energy at 298.15 K (kcal/mol): -1865.6344577201