Molecule SMILES: CC1C2NC2CC2CN12
Rotational constants A, B, C (GHz): 2.32946, 1.95772, 1.34011
Dipole moment mu (Debye): 2.2952
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1033.8916
Zero-point vibrational energy (Hartree): 0.185617
Internal energy at 0 K (Hartree): -383.229056
Internal energy at 298.15 K (Hartree): -383.221304
Enthalpy at 298.15 K (Hartree): -383.22036
Free energy at 298.15 K (Hartree): -383.260791
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1964.513560886
Atomization energy at 298.15 K (kcal/mol): -1978.313111305
Atomization enthalpy at 298.15 K (kcal/mol): -1990.168011333
Atomization free energy at 298.15 K (kcal/mol): -1821.441508886