Molecule SMILES: OCC#CC1C2COC12
Rotational constants A, B, C (GHz): 4.01681, 0.77775, 0.74991
Dipole moment mu (Debye): 2.8209
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1548.17
Zero-point vibrational energy (Hartree): 0.134989
Internal energy at 0 K (Hartree): -421.735966
Internal energy at 298.15 K (Hartree): -421.727171
Enthalpy at 298.15 K (Hartree): -421.726227
Free energy at 298.15 K (Hartree): -421.771081
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1679.9796449801
Atomization energy at 298.15 K (kcal/mol): -1689.570492536
Atomization enthalpy at 298.15 K (kcal/mol): -1699.053408544
Atomization free energy at 298.15 K (kcal/mol): -1565.8746634381