Molecule SMILES: CCC1C2C3C1C2N3C
Rotational constants A, B, C (GHz): 5.33989, 0.93298, 0.92114
Dipole moment mu (Debye): 1.1847
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1402.0152
Zero-point vibrational energy (Hartree): 0.193773
Internal energy at 0 K (Hartree): -367.115222
Internal energy at 298.15 K (Hartree): -367.106613
Enthalpy at 298.15 K (Hartree): -367.105669
Free energy at 298.15 K (Hartree): -367.148374
Heat capacity at 298.15 K (cal/mol K): 33.629
Atomization energy at 0 K (kcal/mol): -2041.6858727241
Atomization energy at 298.15 K (kcal/mol): -2055.8368281831
Atomization enthalpy at 298.15 K (kcal/mol): -2068.284724216
Atomization free energy at 298.15 K (kcal/mol): -1893.1256270101