Molecule SMILES: C1CC2CC1COC2
Rotational constants A, B, C (GHz): 2.85942, 2.47731, 2.07552
Dipole moment mu (Debye): 1.2754
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 792.5343
Zero-point vibrational energy (Hartree): 0.181782
Internal energy at 0 K (Hartree): -349.027797
Internal energy at 298.15 K (Hartree): -349.021416
Enthalpy at 298.15 K (Hartree): -349.020471
Free energy at 298.15 K (Hartree): -349.057928
Heat capacity at 298.15 K (cal/mol K): 26.626
Atomization energy at 0 K (kcal/mol): -1902.9448878421
Atomization energy at 298.15 K (kcal/mol): -1916.7162003561
Atomization enthalpy at 298.15 K (kcal/mol): -1927.978104379
Atomization free energy at 298.15 K (kcal/mol): -1768.3536199771