Molecule SMILES: OC1CC2C3NC3C=C12
Rotational constants A, B, C (GHz): 3.44826, 1.42073, 1.2397
Dipole moment mu (Debye): 2.4302
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1039.3586
Zero-point vibrational energy (Hartree): 0.149953
Internal energy at 0 K (Hartree): -401.89444
Internal energy at 298.15 K (Hartree): -401.887332
Enthalpy at 298.15 K (Hartree): -401.886388
Free energy at 298.15 K (Hartree): -401.925803
Heat capacity at 298.15 K (cal/mol K): 29.203
Atomization energy at 0 K (kcal/mol): -1767.152567751
Atomization energy at 298.15 K (kcal/mol): -1778.690575734
Atomization enthalpy at 298.15 K (kcal/mol): -1788.766487747
Atomization free energy at 298.15 K (kcal/mol): -1643.9556083081