Molecule SMILES: CC1NC11CCCC=C1
Rotational constants A, B, C (GHz): 3.32182, 1.16933, 1.01379
Dipole moment mu (Debye): 1.2006
Isotropic polarizability alpha (Bohr^3): 90.52
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1282.2915
Zero-point vibrational energy (Hartree): 0.196175
Internal energy at 0 K (Hartree): -367.216916
Internal energy at 298.15 K (Hartree): -367.208308
Enthalpy at 298.15 K (Hartree): -367.207364
Free energy at 298.15 K (Hartree): -367.249943
Heat capacity at 298.15 K (cal/mol K): 34.018
Atomization energy at 0 K (kcal/mol): -2105.49977297
Atomization energy at 298.15 K (kcal/mol): -2119.651355938
Atomization enthalpy at 298.15 K (kcal/mol): -2132.099251971
Atomization free energy at 298.15 K (kcal/mol): -1956.861088631