Molecule SMILES: OCC1CN1C1CCC1
Rotational constants A, B, C (GHz): 2.90811, 1.0572, 0.94828
Dipole moment mu (Debye): 2.1856
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1363.5946
Zero-point vibrational energy (Hartree): 0.194217
Internal energy at 0 K (Hartree): -404.295133
Internal energy at 298.15 K (Hartree): -404.285756
Enthalpy at 298.15 K (Hartree): -404.284812
Free energy at 298.15 K (Hartree): -404.329781
Heat capacity at 298.15 K (cal/mol K): 35.035
Atomization energy at 0 K (kcal/mol): -2017.90579166
Atomization energy at 298.15 K (kcal/mol): -2031.574192698
Atomization enthalpy at 298.15 K (kcal/mol): -2044.022088731
Atomization free energy at 298.15 K (kcal/mol): -1870.0282757381