Molecule SMILES: CN1CC1C1=CNN=C1
Rotational constants A, B, C (GHz): 3.81363, 1.06675, 1.05361
Dipole moment mu (Debye): 1.7453
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1210.3883
Zero-point vibrational energy (Hartree): 0.149877
Internal energy at 0 K (Hartree): -398.113135
Internal energy at 298.15 K (Hartree): -398.105049
Enthalpy at 298.15 K (Hartree): -398.104105
Free energy at 298.15 K (Hartree): -398.14671
Heat capacity at 298.15 K (cal/mol K): 30.236
Atomization energy at 0 K (kcal/mol): -1743.510538667
Atomization energy at 298.15 K (kcal/mol): -1754.4342153391
Atomization enthalpy at 298.15 K (kcal/mol): -1764.510127352
Atomization free energy at 298.15 K (kcal/mol): -1621.341438966