Molecule SMILES: OC1CC1C1=CC=NN1
Rotational constants A, B, C (GHz): 3.87186, 1.1927, 0.99093
Dipole moment mu (Debye): 4.3262
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1179.5469
Zero-point vibrational energy (Hartree): 0.138419
Internal energy at 0 K (Hartree): -418.00928
Internal energy at 298.15 K (Hartree): -418.001574
Enthalpy at 298.15 K (Hartree): -418.00063
Free energy at 298.15 K (Hartree): -418.041867
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1690.6115299671
Atomization energy at 298.15 K (kcal/mol): -1700.885107315
Atomization enthalpy at 298.15 K (kcal/mol): -1710.368023323
Atomization free energy at 298.15 K (kcal/mol): -1574.5600155071