Molecule SMILES: C1OC2CCN3C1C3C2
Rotational constants A, B, C (GHz): 2.25835, 2.10751, 1.8381
Dipole moment mu (Debye): 0.6099
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 903.6605
Zero-point vibrational energy (Hartree): 0.175498
Internal energy at 0 K (Hartree): -403.135557
Internal energy at 298.15 K (Hartree): -403.128608
Enthalpy at 298.15 K (Hartree): -403.127664
Free energy at 298.15 K (Hartree): -403.167052
Heat capacity at 298.15 K (cal/mol K): 28.382
Atomization energy at 0 K (kcal/mol): -1918.1130353901
Atomization energy at 298.15 K (kcal/mol): -1931.5279227921
Atomization enthalpy at 298.15 K (kcal/mol): -1942.789826815
Atomization free energy at 298.15 K (kcal/mol): -1781.6279453631