Molecule SMILES: OC(C#C)C12CC(C1)O2
Rotational constants A, B, C (GHz): 2.91856, 1.34974, 1.1106
Dipole moment mu (Debye): 1.9944
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1116.6103
Zero-point vibrational energy (Hartree): 0.133558
Internal energy at 0 K (Hartree): -421.709599
Internal energy at 298.15 K (Hartree): -421.701035
Enthalpy at 298.15 K (Hartree): -421.700091
Free energy at 298.15 K (Hartree): -421.74314
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1663.4341151771
Atomization energy at 298.15 K (kcal/mol): -1673.1699173121
Atomization enthalpy at 298.15 K (kcal/mol): -1682.65283332
Atomization free energy at 298.15 K (kcal/mol): -1548.341434469