Molecule SMILES: O=CCN1CC2NC2C1
Rotational constants A, B, C (GHz): 3.94812, 0.97244, 0.92742
Dipole moment mu (Debye): 4.3693
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1304.4691
Zero-point vibrational energy (Hartree): 0.160018
Internal energy at 0 K (Hartree): -419.177351
Internal energy at 298.15 K (Hartree): -419.169039
Enthalpy at 298.15 K (Hartree): -419.168094
Free energy at 298.15 K (Hartree): -419.211371
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1795.734975192
Atomization energy at 298.15 K (kcal/mol): -1807.405387574
Atomization enthalpy at 298.15 K (kcal/mol): -1818.073668083
Atomization free energy at 298.15 K (kcal/mol): -1667.211719357