Molecule SMILES: O=C1C2CC3(CNC13)N2
Rotational constants A, B, C (GHz): 2.7539, 1.89387, 1.39133
Dipole moment mu (Debye): 2.4288
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 934.9457
Zero-point vibrational energy (Hartree): 0.138842
Internal energy at 0 K (Hartree): -417.932442
Internal energy at 298.15 K (Hartree): -417.925772
Enthalpy at 298.15 K (Hartree): -417.924827
Free energy at 298.15 K (Hartree): -417.963334
Heat capacity at 298.15 K (cal/mol K): 27.383
Atomization energy at 0 K (kcal/mol): -1642.394993425
Atomization energy at 298.15 K (kcal/mol): -1653.3186700971
Atomization enthalpy at 298.15 K (kcal/mol): -1662.800958596
Atomization free energy at 298.15 K (kcal/mol): -1525.27985121