Molecule SMILES: CC1(O)CC2OCC=C12
Rotational constants A, B, C (GHz): 3.31668, 1.30574, 1.15086
Dipole moment mu (Debye): 2.1266
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1128.6939
Zero-point vibrational energy (Hartree): 0.158332
Internal energy at 0 K (Hartree): -422.993546
Internal energy at 298.15 K (Hartree): -422.985148
Enthalpy at 298.15 K (Hartree): -422.984203
Free energy at 298.15 K (Hartree): -423.026121
Heat capacity at 298.15 K (cal/mol K): 32.77
Atomization energy at 0 K (kcal/mol): -1841.270793286
Atomization energy at 298.15 K (kcal/mol): -1852.887867403
Atomization enthalpy at 298.15 K (kcal/mol): -1863.556147912
Atomization free energy at 298.15 K (kcal/mol): -1712.2009771121