Molecule SMILES: O=C1NCC2CC(C2)N1
Rotational constants A, B, C (GHz): 2.9181, 1.59124, 1.24185
Dipole moment mu (Debye): 4.1078
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1039.1849
Zero-point vibrational energy (Hartree): 0.163277
Internal energy at 0 K (Hartree): -419.241684
Internal energy at 298.15 K (Hartree): -419.233955
Enthalpy at 298.15 K (Hartree): -419.233011
Free energy at 298.15 K (Hartree): -419.274302
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1836.1045116891
Atomization energy at 298.15 K (kcal/mol): -1848.1407618181
Atomization enthalpy at 298.15 K (kcal/mol): -1858.809669836
Atomization free energy at 298.15 K (kcal/mol): -1706.701488236