Molecule SMILES: O=C1CNC11CC=CC1
Rotational constants A, B, C (GHz): 3.08949, 1.3297, 1.2298
Dipole moment mu (Debye): 2.4288
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1086.4665
Zero-point vibrational energy (Hartree): 0.148248
Internal energy at 0 K (Hartree): -401.952723
Internal energy at 298.15 K (Hartree): -401.944845
Enthalpy at 298.15 K (Hartree): -401.943901
Free energy at 298.15 K (Hartree): -401.985616
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1803.725674798
Atomization energy at 298.15 K (kcal/mol): -1814.780500851
Atomization enthalpy at 298.15 K (kcal/mol): -1824.856412864
Atomization free energy at 298.15 K (kcal/mol): -1681.488804125