Molecule SMILES: C1C2C3CCCC1OC23
Rotational constants A, B, C (GHz): 2.38321, 2.05469, 1.59486
Dipole moment mu (Debye): 1.2451
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 954.834
Zero-point vibrational energy (Hartree): 0.187363
Internal energy at 0 K (Hartree): -387.097938
Internal energy at 298.15 K (Hartree): -387.091092
Enthalpy at 298.15 K (Hartree): -387.090148
Free energy at 298.15 K (Hartree): -387.128759
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -2043.1109456631
Atomization energy at 298.15 K (kcal/mol): -2057.4796467451
Atomization enthalpy at 298.15 K (kcal/mol): -2069.334546773
Atomization free energy at 298.15 K (kcal/mol): -1899.8255406031