Molecule SMILES: CCC1C2C3NC3C12C
Rotational constants A, B, C (GHz): 2.36294, 1.39936, 1.07309
Dipole moment mu (Debye): 1.7531
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1253.3905
Zero-point vibrational energy (Hartree): 0.193354
Internal energy at 0 K (Hartree): -367.125476
Internal energy at 298.15 K (Hartree): -367.116347
Enthalpy at 298.15 K (Hartree): -367.115403
Free energy at 298.15 K (Hartree): -367.159579
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -2048.12035001
Atomization energy at 298.15 K (kcal/mol): -2061.9450007891
Atomization enthalpy at 298.15 K (kcal/mol): -2074.392896822
Atomization free energy at 298.15 K (kcal/mol): -1900.1568653551