Molecule SMILES: OC12CC=CC11CC2N1
Rotational constants A, B, C (GHz): 2.66973, 2.00594, 1.6391
Dipole moment mu (Debye): 1.3174
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 894.1039
Zero-point vibrational energy (Hartree): 0.149406
Internal energy at 0 K (Hartree): -401.85744
Internal energy at 298.15 K (Hartree): -401.850613
Enthalpy at 298.15 K (Hartree): -401.849669
Free energy at 298.15 K (Hartree): -401.887983
Heat capacity at 298.15 K (cal/mol K): 29.309
Atomization energy at 0 K (kcal/mol): -1743.9347347511
Atomization energy at 298.15 K (kcal/mol): -1755.6490727631
Atomization enthalpy at 298.15 K (kcal/mol): -1765.724984776
Atomization free energy at 298.15 K (kcal/mol): -1620.223217928