Molecule SMILES: CCOC1C2CCC12C
Rotational constants A, B, C (GHz): 3.09876, 1.01349, 0.91342
Dipole moment mu (Debye): 0.9146
Isotropic polarizability alpha (Bohr^3): 87.17
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1441.0072
Zero-point vibrational energy (Hartree): 0.204508
Internal energy at 0 K (Hartree): -388.263069
Internal energy at 298.15 K (Hartree): -388.253219
Enthalpy at 298.15 K (Hartree): -388.252274
Free energy at 298.15 K (Hartree): -388.298053
Heat capacity at 298.15 K (cal/mol K): 36.676
Atomization energy at 0 K (kcal/mol): -2146.389514428
Atomization energy at 298.15 K (kcal/mol): -2160.650283962
Atomization enthalpy at 298.15 K (kcal/mol): -2173.690548491
Atomization free energy at 298.15 K (kcal/mol): -1992.345467563