Molecule SMILES: C1C2CCCC3COC123
Rotational constants A, B, C (GHz): 2.36173, 1.89639, 1.29614
Dipole moment mu (Debye): 1.7841
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1047.6879
Zero-point vibrational energy (Hartree): 0.185318
Internal energy at 0 K (Hartree): -387.072346
Internal energy at 298.15 K (Hartree): -387.064893
Enthalpy at 298.15 K (Hartree): -387.063949
Free energy at 298.15 K (Hartree): -387.103917
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -2027.051735335
Atomization energy at 298.15 K (kcal/mol): -2041.0395384541
Atomization enthalpy at 298.15 K (kcal/mol): -2052.894438482
Atomization free energy at 298.15 K (kcal/mol): -1884.2369620251