Molecule SMILES: C1C2COC3CC2C13
Rotational constants A, B, C (GHz): 3.02231, 2.9262, 2.34135
Dipole moment mu (Debye): 1.3903
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 707.0989
Zero-point vibrational energy (Hartree): 0.157659
Internal energy at 0 K (Hartree): -347.773342
Internal energy at 298.15 K (Hartree): -347.767753
Enthalpy at 298.15 K (Hartree): -347.766809
Free energy at 298.15 K (Hartree): -347.802545
Heat capacity at 298.15 K (cal/mol K): 24.329
Atomization energy at 0 K (kcal/mol): -1743.6147051611
Atomization energy at 298.15 K (kcal/mol): -1756.1058993151
Atomization enthalpy at 298.15 K (kcal/mol): -1766.182438837
Atomization free energy at 298.15 K (kcal/mol): -1621.812070716