Molecule SMILES: C1CC1c2c(non2)N
Rotational constants A, B, C (GHz): 3.07114, 1.32387, 0.99355
Dipole moment mu (Debye): 4.6395
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1166.4607
Zero-point vibrational energy (Hartree): 0.125394
Internal energy at 0 K (Hartree): -434.016982
Internal energy at 298.15 K (Hartree): -434.009106
Enthalpy at 298.15 K (Hartree): -434.008162
Free energy at 298.15 K (Hartree): -434.050089
Heat capacity at 298.15 K (cal/mol K): 29.551
Atomization energy at 0 K (kcal/mol): -1546.840432941
Atomization energy at 298.15 K (kcal/mol): -1556.118153506
Atomization enthalpy at 298.15 K (kcal/mol): -1565.008073509
Atomization free energy at 298.15 K (kcal/mol): -1437.492597128