Molecule SMILES: CN1C2C1C1(C)C2N1C
Rotational constants A, B, C (GHz): 3.30968, 1.24018, 1.07813
Dipole moment mu (Debye): 2.1548
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1237.4409
Zero-point vibrational energy (Hartree): 0.179931
Internal energy at 0 K (Hartree): -383.151944
Internal energy at 298.15 K (Hartree): -383.142859
Enthalpy at 298.15 K (Hartree): -383.141915
Free energy at 298.15 K (Hartree): -383.184872
Heat capacity at 298.15 K (cal/mol K): 35.531
Atomization energy at 0 K (kcal/mol): -1916.125086878
Atomization energy at 298.15 K (kcal/mol): -1929.0881678001
Atomization enthalpy at 298.15 K (kcal/mol): -1940.943067828
Atomization free energy at 298.15 K (kcal/mol): -1773.801653115