Molecule SMILES: OCCC1CC11CCC1
Rotational constants A, B, C (GHz): 4.34469, 0.72084, 0.6791
Dipole moment mu (Debye): 1.2693
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 1737.4167
Zero-point vibrational energy (Hartree): 0.205186
Internal energy at 0 K (Hartree): -388.261426
Internal energy at 298.15 K (Hartree): -388.251546
Enthalpy at 298.15 K (Hartree): -388.250602
Free energy at 298.15 K (Hartree): -388.297
Heat capacity at 298.15 K (cal/mol K): 36.539
Atomization energy at 0 K (kcal/mol): -2145.358517141
Atomization energy at 298.15 K (kcal/mol): -2159.6004614051
Atomization enthalpy at 298.15 K (kcal/mol): -2172.641353443
Atomization free energy at 298.15 K (kcal/mol): -1991.6847005861