Molecule SMILES: CC1CCC2=NC=CN12
Rotational constants A, B, C (GHz): 2.92367, 1.68362, 1.1244
Dipole moment mu (Debye): 3.9904
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1087.7468
Zero-point vibrational energy (Hartree): 0.163078
Internal energy at 0 K (Hartree): -382.130864
Internal energy at 298.15 K (Hartree): -382.123352
Enthalpy at 298.15 K (Hartree): -382.122408
Free energy at 298.15 K (Hartree): -382.162817
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1903.239817072
Atomization energy at 298.15 K (kcal/mol): -1915.4128641631
Atomization enthalpy at 298.15 K (kcal/mol): -1926.081772181
Atomization free energy at 298.15 K (kcal/mol): -1773.6755238061