Molecule SMILES: CC12C(CO)N3C1CC23
Rotational constants A, B, C (GHz): 2.97674, 1.35538, 1.092
Dipole moment mu (Debye): 2.9453
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1165.6513
Zero-point vibrational energy (Hartree): 0.170856
Internal energy at 0 K (Hartree): -403.049399
Internal energy at 298.15 K (Hartree): -403.041071
Enthalpy at 298.15 K (Hartree): -403.040127
Free energy at 298.15 K (Hartree): -403.082204
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -1864.048114968
Atomization energy at 298.15 K (kcal/mol): -1876.597667459
Atomization enthalpy at 298.15 K (kcal/mol): -1887.859571482
Atomization free energy at 298.15 K (kcal/mol): -1728.385061731