Molecule SMILES: Cc1conc1N2CC2
Rotational constants A, B, C (GHz): 2.84084, 1.48604, 1.03284
Dipole moment mu (Debye): 2.9373
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1140.9135
Zero-point vibrational energy (Hartree): 0.136373
Internal energy at 0 K (Hartree): -417.975402
Internal energy at 298.15 K (Hartree): -417.967272
Enthalpy at 298.15 K (Hartree): -417.966328
Free energy at 298.15 K (Hartree): -418.008645
Heat capacity at 298.15 K (cal/mol K): 29.814
Atomization energy at 0 K (kcal/mol): -1669.352780065
Atomization energy at 298.15 K (kcal/mol): -1679.360293597
Atomization enthalpy at 298.15 K (kcal/mol): -1688.843209605
Atomization free energy at 298.15 K (kcal/mol): -1553.7129115091