Molecule SMILES: CCC12NC1CCC=C2
Rotational constants A, B, C (GHz): 3.09337, 1.26111, 1.03746
Dipole moment mu (Debye): 1.5886
Isotropic polarizability alpha (Bohr^3): 87.69
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1257.4588
Zero-point vibrational energy (Hartree): 0.196009
Internal energy at 0 K (Hartree): -367.207872
Internal energy at 298.15 K (Hartree): -367.199167
Enthalpy at 298.15 K (Hartree): -367.198222
Free energy at 298.15 K (Hartree): -367.241165
Heat capacity at 298.15 K (cal/mol K): 34.075
Atomization energy at 0 K (kcal/mol): -2099.824581574
Atomization energy at 298.15 K (kcal/mol): -2113.915296169
Atomization enthalpy at 298.15 K (kcal/mol): -2126.362564693
Atomization free energy at 298.15 K (kcal/mol): -1951.352814629