Molecule SMILES: C1C2CCC3NC13C=C2
Rotational constants A, B, C (GHz): 2.45775, 2.16929, 1.55083
Dipole moment mu (Debye): 1.4717
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 930.2428
Zero-point vibrational energy (Hartree): 0.175226
Internal energy at 0 K (Hartree): -365.974694
Internal energy at 298.15 K (Hartree): -365.96805
Enthalpy at 298.15 K (Hartree): -365.967106
Free energy at 298.15 K (Hartree): -366.005078
Heat capacity at 298.15 K (cal/mol K): 29.216
Atomization energy at 0 K (kcal/mol): -1953.845907886
Atomization energy at 298.15 K (kcal/mol): -1967.4528130421
Atomization enthalpy at 298.15 K (kcal/mol): -1978.714717065
Atomization free energy at 298.15 K (kcal/mol): -1816.9196790321