Molecule SMILES: CC1=C(C)C2NC2CC1
Rotational constants A, B, C (GHz): 2.3333, 1.61522, 1.08163
Dipole moment mu (Debye): 1.2476
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1202.7535
Zero-point vibrational energy (Hartree): 0.195482
Internal energy at 0 K (Hartree): -367.216367
Internal energy at 298.15 K (Hartree): -367.207407
Enthalpy at 298.15 K (Hartree): -367.206463
Free energy at 298.15 K (Hartree): -367.24963
Heat capacity at 298.15 K (cal/mol K): 34.804
Atomization energy at 0 K (kcal/mol): -2105.155270529
Atomization energy at 298.15 K (kcal/mol): -2119.0859703291
Atomization enthalpy at 298.15 K (kcal/mol): -2131.533866362
Atomization free energy at 298.15 K (kcal/mol): -1956.6646783141