Molecule SMILES: CCC1CC(COC)C1
Rotational constants A, B, C (GHz): 5.36294, 0.60011, 0.58163
Dipole moment mu (Debye): 0.8585
Isotropic polarizability alpha (Bohr^3): 91.17
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 2050.6554
Zero-point vibrational energy (Hartree): 0.227756
Internal energy at 0 K (Hartree): -389.478469
Internal energy at 298.15 K (Hartree): -389.467762
Enthalpy at 298.15 K (Hartree): -389.466818
Free energy at 298.15 K (Hartree): -389.515124
Heat capacity at 298.15 K (cal/mol K): 38.711
Atomization energy at 0 K (kcal/mol): -2281.2123331141
Atomization energy at 298.15 K (kcal/mol): -2296.7124329231
Atomization enthalpy at 298.15 K (kcal/mol): -2310.939316971
Atomization free energy at 298.15 K (kcal/mol): -2114.8458920161