Molecule SMILES: CCC1CN2C=NC=C12
Rotational constants A, B, C (GHz): 3.46789, 1.23802, 0.97064
Dipole moment mu (Debye): 4.0915
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1235.9729
Zero-point vibrational energy (Hartree): 0.161707
Internal energy at 0 K (Hartree): -382.078524
Internal energy at 298.15 K (Hartree): -382.070445
Enthalpy at 298.15 K (Hartree): -382.069501
Free energy at 298.15 K (Hartree): -382.111675
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1870.3959960121
Atomization energy at 298.15 K (kcal/mol): -1882.2132455001
Atomization enthalpy at 298.15 K (kcal/mol): -1892.882153518
Atomization free energy at 298.15 K (kcal/mol): -1741.583458528