Molecule SMILES: OC1CC2OCC12C#C
Rotational constants A, B, C (GHz): 2.40935, 1.51913, 1.31205
Dipole moment mu (Debye): 0.9835
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1043.6553
Zero-point vibrational energy (Hartree): 0.134874
Internal energy at 0 K (Hartree): -421.750139
Internal energy at 298.15 K (Hartree): -421.741927
Enthalpy at 298.15 K (Hartree): -421.740983
Free energy at 298.15 K (Hartree): -421.783044
Heat capacity at 298.15 K (cal/mol K): 31.693
Atomization energy at 0 K (kcal/mol): -1688.873330037
Atomization energy at 298.15 K (kcal/mol): -1698.83001534
Atomization enthalpy at 298.15 K (kcal/mol): -1708.312931348
Atomization free energy at 298.15 K (kcal/mol): -1573.3815536051