Molecule SMILES: CC1OC2CN3CC1C23
Rotational constants A, B, C (GHz): 3.02502, 1.71879, 1.43407
Dipole moment mu (Debye): 1.2742
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 984.5114
Zero-point vibrational energy (Hartree): 0.173219
Internal energy at 0 K (Hartree): -403.109959
Internal energy at 298.15 K (Hartree): -403.102716
Enthalpy at 298.15 K (Hartree): -403.101772
Free energy at 298.15 K (Hartree): -403.141481
Heat capacity at 298.15 K (cal/mol K): 29.486
Atomization energy at 0 K (kcal/mol): -1902.0500600081
Atomization energy at 298.15 K (kcal/mol): -1915.280459764
Atomization enthalpy at 298.15 K (kcal/mol): -1926.542363787
Atomization free energy at 298.15 K (kcal/mol): -1765.581912724