Molecule SMILES: CN1CCc2c1nn[nH]2
Rotational constants A, B, C (GHz): 3.0357, 1.69668, 1.12529
Dipole moment mu (Debye): 4.6826
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1049.3976
Zero-point vibrational energy (Hartree): 0.139306
Internal energy at 0 K (Hartree): -414.171484
Internal energy at 298.15 K (Hartree): -414.164018
Enthalpy at 298.15 K (Hartree): -414.163074
Free energy at 298.15 K (Hartree): -414.203381
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1631.5208899641
Atomization energy at 298.15 K (kcal/mol): -1641.9444419631
Atomization enthalpy at 298.15 K (kcal/mol): -1651.427357971
Atomization free energy at 298.15 K (kcal/mol): -1514.676204128