Molecule SMILES: OC1C23CCC12N=CN3
Rotational constants A, B, C (GHz): 2.86356, 1.71085, 1.59359
Dipole moment mu (Debye): 1.689
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 914.4229
Zero-point vibrational energy (Hartree): 0.137209
Internal energy at 0 K (Hartree): -417.95498
Internal energy at 298.15 K (Hartree): -417.947328
Enthalpy at 298.15 K (Hartree): -417.946384
Free energy at 298.15 K (Hartree): -417.986602
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1656.537791267
Atomization energy at 298.15 K (kcal/mol): -1666.8452541011
Atomization enthalpy at 298.15 K (kcal/mol): -1676.328170109
Atomization free energy at 298.15 K (kcal/mol): -1539.880730622