Molecule SMILES: CC1OC11CC2C1N2C
Rotational constants A, B, C (GHz): 3.74222, 1.04197, 1.01088
Dipole moment mu (Debye): 1.3111
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1301.927
Zero-point vibrational energy (Hartree): 0.169145
Internal energy at 0 K (Hartree): -403.078711
Internal energy at 298.15 K (Hartree): -403.069955
Enthalpy at 298.15 K (Hartree): -403.069011
Free energy at 298.15 K (Hartree): -403.111824
Heat capacity at 298.15 K (cal/mol K): 33.733
Atomization energy at 0 K (kcal/mol): -1882.4416587761
Atomization energy at 298.15 K (kcal/mol): -1894.722637415
Atomization enthalpy at 298.15 K (kcal/mol): -1905.984541438
Atomization free energy at 298.15 K (kcal/mol): -1746.971878311