Molecule SMILES: COC12C3C1C1OC3C21
Rotational constants A, B, C (GHz): 4.4771, 1.33932, 1.28698
Dipole moment mu (Debye): 1.9332
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1013.1906
Zero-point vibrational energy (Hartree): 0.135867
Internal energy at 0 K (Hartree): -421.721084
Internal energy at 298.15 K (Hartree): -421.714058
Enthalpy at 298.15 K (Hartree): -421.713114
Free energy at 298.15 K (Hartree): -421.752667
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1670.6410560421
Atomization energy at 298.15 K (kcal/mol): -1681.3419670191
Atomization enthalpy at 298.15 K (kcal/mol): -1690.824883027
Atomization free energy at 298.15 K (kcal/mol): -1554.3197127121