Molecule SMILES: CC1CN2CC3OCC123
Rotational constants A, B, C (GHz): 2.70722, 1.62546, 1.31656
Dipole moment mu (Debye): 2.376
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1050.6747
Zero-point vibrational energy (Hartree): 0.171708
Internal energy at 0 K (Hartree): -403.077229
Internal energy at 298.15 K (Hartree): -403.06941
Enthalpy at 298.15 K (Hartree): -403.068465
Free energy at 298.15 K (Hartree): -403.10947
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1881.511690438
Atomization energy at 298.15 K (kcal/mol): -1894.3806450101
Atomization enthalpy at 298.15 K (kcal/mol): -1905.641921524
Atomization free energy at 298.15 K (kcal/mol): -1745.494722125