Molecule SMILES: CC12OCC1C1CC2C1
Rotational constants A, B, C (GHz): 2.59054, 1.94384, 1.54572
Dipole moment mu (Debye): 1.6776
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 965.3876
Zero-point vibrational energy (Hartree): 0.185059
Internal energy at 0 K (Hartree): -387.066657
Internal energy at 298.15 K (Hartree): -387.059456
Enthalpy at 298.15 K (Hartree): -387.058511
Free energy at 298.15 K (Hartree): -387.097677
Heat capacity at 298.15 K (cal/mol K): 30.495
Atomization energy at 0 K (kcal/mol): -2023.4818366341
Atomization energy at 298.15 K (kcal/mol): -2037.627772021
Atomization enthalpy at 298.15 K (kcal/mol): -2049.48204454
Atomization free energy at 298.15 K (kcal/mol): -1880.321305865