Molecule SMILES: COC1CC2OCC=C12
Rotational constants A, B, C (GHz): 4.16975, 1.08725, 0.93909
Dipole moment mu (Debye): 1.6188
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1279.553
Zero-point vibrational energy (Hartree): 0.158995
Internal energy at 0 K (Hartree): -422.980334
Internal energy at 298.15 K (Hartree): -422.971983
Enthalpy at 298.15 K (Hartree): -422.971039
Free energy at 298.15 K (Hartree): -423.013718
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1832.9801443781
Atomization energy at 298.15 K (kcal/mol): -1844.6267114181
Atomization enthalpy at 298.15 K (kcal/mol): -1855.295619436
Atomization free energy at 298.15 K (kcal/mol): -1704.417982985