Molecule SMILES: COC1C2C1C1CC2C1
Rotational constants A, B, C (GHz): 4.44831, 1.06952, 1.04251
Dipole moment mu (Debye): 1.0709
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1252.6654
Zero-point vibrational energy (Hartree): 0.184387
Internal energy at 0 K (Hartree): -387.034526
Internal energy at 298.15 K (Hartree): -387.026827
Enthalpy at 298.15 K (Hartree): -387.025883
Free energy at 298.15 K (Hartree): -387.066702
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -2003.3193449551
Atomization energy at 298.15 K (kcal/mol): -2017.1527808601
Atomization enthalpy at 298.15 K (kcal/mol): -2029.007680888
Atomization free energy at 298.15 K (kcal/mol): -1860.88421459