Molecule SMILES: CCC1N2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.33238, 1.34566, 1.23352
Dipole moment mu (Debye): 0.7779
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1117.2629
Zero-point vibrational energy (Hartree): 0.1712
Internal energy at 0 K (Hartree): -365.895534
Internal energy at 298.15 K (Hartree): -365.887632
Enthalpy at 298.15 K (Hartree): -365.886688
Free energy at 298.15 K (Hartree): -365.927884
Heat capacity at 298.15 K (cal/mol K): 31.355
Atomization energy at 0 K (kcal/mol): -1904.172295446
Atomization energy at 298.15 K (kcal/mol): -1916.98979428
Atomization enthalpy at 298.15 K (kcal/mol): -1928.251698303
Atomization free energy at 298.15 K (kcal/mol): -1768.479749286