Molecule SMILES: O=C1CC2C3N2CC3=C1
Rotational constants A, B, C (GHz): 3.7963, 1.53437, 1.27283
Dipole moment mu (Debye): 1.9617
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 966.489
Zero-point vibrational energy (Hartree): 0.125168
Internal energy at 0 K (Hartree): -400.667385
Internal energy at 298.15 K (Hartree): -400.660611
Enthalpy at 298.15 K (Hartree): -400.659667
Free energy at 298.15 K (Hartree): -400.698559
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1625.0161316701
Atomization energy at 298.15 K (kcal/mol): -1634.986622171
Atomization enthalpy at 298.15 K (kcal/mol): -1643.876542174
Atomization free energy at 298.15 K (kcal/mol): -1515.071534798