Molecule SMILES: OCC1CC2(O)CCC12
Rotational constants A, B, C (GHz): 3.03056, 1.11722, 0.95451
Dipole moment mu (Debye): 1.7748
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1296.1103
Zero-point vibrational energy (Hartree): 0.181717
Internal energy at 0 K (Hartree): -424.190484
Internal energy at 298.15 K (Hartree): -424.18117
Enthalpy at 298.15 K (Hartree): -424.180226
Free energy at 298.15 K (Hartree): -424.224857
Heat capacity at 298.15 K (cal/mol K): 35.283
Atomization energy at 0 K (kcal/mol): -1964.5085408141
Atomization energy at 298.15 K (kcal/mol): -1977.3279221751
Atomization enthalpy at 298.15 K (kcal/mol): -1989.182822203
Atomization free energy at 298.15 K (kcal/mol): -1823.19602405