Molecule SMILES: CC1CC11N=CNC1=N
Rotational constants A, B, C (GHz): 2.7167, 1.55203, 1.16703
Dipole moment mu (Debye): 2.9126
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1092.6721
Zero-point vibrational energy (Hartree): 0.148925
Internal energy at 0 K (Hartree): -398.150399
Internal energy at 298.15 K (Hartree): -398.142108
Enthalpy at 298.15 K (Hartree): -398.141164
Free energy at 298.15 K (Hartree): -398.183079
Heat capacity at 298.15 K (cal/mol K): 31.715
Atomization energy at 0 K (kcal/mol): -1766.894034043
Atomization energy at 298.15 K (kcal/mol): -1777.6890713701
Atomization enthalpy at 298.15 K (kcal/mol): -1787.764983383
Atomization free energy at 298.15 K (kcal/mol): -1644.1633137871