Molecule SMILES: C1C2CC3=NOC=C3C12
Rotational constants A, B, C (GHz): 3.95643, 1.54914, 1.21852
Dipole moment mu (Debye): 3.5159
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 985.2373
Zero-point vibrational energy (Hartree): 0.127587
Internal energy at 0 K (Hartree): -400.735718
Internal energy at 298.15 K (Hartree): -400.729464
Enthalpy at 298.15 K (Hartree): -400.72852
Free energy at 298.15 K (Hartree): -400.766227
Heat capacity at 298.15 K (cal/mol K): 25.715
Atomization energy at 0 K (kcal/mol): -1667.895704167
Atomization energy at 298.15 K (kcal/mol): -1678.1924993481
Atomization enthalpy at 298.15 K (kcal/mol): -1687.082419351
Atomization free energy at 298.15 K (kcal/mol): -1557.5338138101