Molecule SMILES: CC1C2NCC(=O)NC12
Rotational constants A, B, C (GHz): 2.90956, 1.37549, 1.19555
Dipole moment mu (Debye): 3.8667
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1106.9179
Zero-point vibrational energy (Hartree): 0.161601
Internal energy at 0 K (Hartree): -419.225038
Internal energy at 298.15 K (Hartree): -419.216775
Enthalpy at 298.15 K (Hartree): -419.215831
Free energy at 298.15 K (Hartree): -419.257942
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1825.658996875
Atomization energy at 298.15 K (kcal/mol): -1837.360157198
Atomization enthalpy at 298.15 K (kcal/mol): -1848.029065216
Atomization free energy at 298.15 K (kcal/mol): -1696.4354409961