Molecule SMILES: COC12CC3C1CN3C2
Rotational constants A, B, C (GHz): 3.47456, 1.43264, 1.36284
Dipole moment mu (Debye): 1.2726
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1038.5078
Zero-point vibrational energy (Hartree): 0.172752
Internal energy at 0 K (Hartree): -403.075486
Internal energy at 298.15 K (Hartree): -403.068029
Enthalpy at 298.15 K (Hartree): -403.067085
Free energy at 298.15 K (Hartree): -403.107396
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1880.4179422511
Atomization energy at 298.15 K (kcal/mol): -1893.5140550811
Atomization enthalpy at 298.15 K (kcal/mol): -1904.775959104
Atomization free energy at 298.15 K (kcal/mol): -1744.1932684591