Molecule SMILES: C1C2OCC12N1CCC1
Rotational constants A, B, C (GHz): 3.90745, 1.16098, 1.02581
Dipole moment mu (Debye): 2.2771
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1214.2663
Zero-point vibrational energy (Hartree): 0.17149
Internal energy at 0 K (Hartree): -403.067873
Internal energy at 298.15 K (Hartree): -403.059864
Enthalpy at 298.15 K (Hartree): -403.05892
Free energy at 298.15 K (Hartree): -403.100906
Heat capacity at 298.15 K (cal/mol K): 30.907
Atomization energy at 0 K (kcal/mol): -1875.6407162341
Atomization energy at 298.15 K (kcal/mol): -1888.390444096
Atomization enthalpy at 298.15 K (kcal/mol): -1899.652348119
Atomization free energy at 298.15 K (kcal/mol): -1740.120735049