Molecule SMILES: COC1CC2(C1)CCC2
Rotational constants A, B, C (GHz): 4.85017, 0.82824, 0.8216
Dipole moment mu (Debye): 1.0413
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1533.5684
Zero-point vibrational energy (Hartree): 0.205475
Internal energy at 0 K (Hartree): -388.261515
Internal energy at 298.15 K (Hartree): -388.252252
Enthalpy at 298.15 K (Hartree): -388.251307
Free energy at 298.15 K (Hartree): -388.295882
Heat capacity at 298.15 K (cal/mol K): 35.199
Atomization energy at 0 K (kcal/mol): -2145.414365442
Atomization energy at 298.15 K (kcal/mol): -2160.0434827591
Atomization enthalpy at 298.15 K (kcal/mol): -2173.083747288
Atomization free energy at 298.15 K (kcal/mol): -1990.9831455241