Molecule SMILES: CC12C3C1C1C3COC21
Rotational constants A, B, C (GHz): 2.92803, 1.90674, 1.59886
Dipole moment mu (Debye): 1.5435
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.1018
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 920.0155
Zero-point vibrational energy (Hartree): 0.16141
Internal energy at 0 K (Hartree): -385.849386
Internal energy at 298.15 K (Hartree): -385.842532
Enthalpy at 298.15 K (Hartree): -385.841588
Free energy at 298.15 K (Hartree): -385.880252
Heat capacity at 298.15 K (cal/mol K): 28.441
Atomization energy at 0 K (kcal/mol): -1887.484948609
Atomization energy at 298.15 K (kcal/mol): -1900.0715241311
Atomization enthalpy at 298.15 K (kcal/mol): -1910.740432149
Atomization free energy at 298.15 K (kcal/mol): -1757.5987432261