Molecule SMILES: CC1C2N1CC1NC21C
Rotational constants A, B, C (GHz): 2.89387, 1.39883, 1.17039
Dipole moment mu (Debye): 2.2223
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1163.6524
Zero-point vibrational energy (Hartree): 0.183496
Internal energy at 0 K (Hartree): -383.234668
Internal energy at 298.15 K (Hartree): -383.226293
Enthalpy at 298.15 K (Hartree): -383.225349
Free energy at 298.15 K (Hartree): -383.267001
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -1968.035141394
Atomization energy at 298.15 K (kcal/mol): -1981.4437537061
Atomization enthalpy at 298.15 K (kcal/mol): -1993.298653734
Atomization free energy at 298.15 K (kcal/mol): -1825.338339776