Molecule SMILES: CC1(O)CCCC2OC12
Rotational constants A, B, C (GHz): 2.39767, 1.62998, 1.29312
Dipole moment mu (Debye): 1.6094
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1084.1817
Zero-point vibrational energy (Hartree): 0.182803
Internal energy at 0 K (Hartree): -424.231143
Internal energy at 298.15 K (Hartree): -424.222504
Enthalpy at 298.15 K (Hartree): -424.221559
Free energy at 298.15 K (Hartree): -424.263756
Heat capacity at 298.15 K (cal/mol K): 34.409
Atomization energy at 0 K (kcal/mol): -1990.022429245
Atomization energy at 298.15 K (kcal/mol): -2003.2653791811
Atomization enthalpy at 298.15 K (kcal/mol): -2015.1196517
Atomization free energy at 298.15 K (kcal/mol): -1847.605496641