Molecule SMILES: CN1CC2C1C(=O)N2C
Rotational constants A, B, C (GHz): 2.54564, 1.58938, 1.22648
Dipole moment mu (Debye): 3.2671
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1087.661
Zero-point vibrational energy (Hartree): 0.159343
Internal energy at 0 K (Hartree): -419.194372
Internal energy at 298.15 K (Hartree): -419.185574
Enthalpy at 298.15 K (Hartree): -419.184629
Free energy at 298.15 K (Hartree): -419.227934
Heat capacity at 298.15 K (cal/mol K): 32.057
Atomization energy at 0 K (kcal/mol): -1806.415805881
Atomization energy at 298.15 K (kcal/mol): -1817.781248889
Atomization enthalpy at 298.15 K (kcal/mol): -1828.449529398
Atomization free energy at 298.15 K (kcal/mol): -1677.605150924