Molecule SMILES: CN1C2CC1C1NC21
Rotational constants A, B, C (GHz): 2.98033, 2.82718, 2.04393
Dipole moment mu (Debye): 2.0014
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 749.8104
Zero-point vibrational energy (Hartree): 0.156131
Internal energy at 0 K (Hartree): -343.899697
Internal energy at 298.15 K (Hartree): -343.893184
Enthalpy at 298.15 K (Hartree): -343.89224
Free energy at 298.15 K (Hartree): -343.930128
Heat capacity at 298.15 K (cal/mol K): 26.552
Atomization energy at 0 K (kcal/mol): -1662.028495017
Atomization energy at 298.15 K (kcal/mol): -1673.9392433461
Atomization enthalpy at 298.15 K (kcal/mol): -1684.015782868
Atomization free energy at 298.15 K (kcal/mol): -1540.636251458