Molecule SMILES: OC1C2CN2C1C1CC1
Rotational constants A, B, C (GHz): 2.87015, 1.33362, 1.07178
Dipole moment mu (Debye): 1.8416
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1183.594
Zero-point vibrational energy (Hartree): 0.171389
Internal energy at 0 K (Hartree): -403.078123
Internal energy at 298.15 K (Hartree): -403.069643
Enthalpy at 298.15 K (Hartree): -403.068699
Free energy at 298.15 K (Hartree): -403.111544
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1882.072683484
Atomization energy at 298.15 K (kcal/mol): -1894.526854607
Atomization enthalpy at 298.15 K (kcal/mol): -1905.78875863
Atomization free energy at 298.15 K (kcal/mol): -1746.796175791