Molecule SMILES: CCCN1C2C3NC2C13
Rotational constants A, B, C (GHz): 5.66408, 0.83777, 0.83158
Dipole moment mu (Debye): 1.4122
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1486.8038
Zero-point vibrational energy (Hartree): 0.182731
Internal energy at 0 K (Hartree): -383.147287
Internal energy at 298.15 K (Hartree): -383.13894
Enthalpy at 298.15 K (Hartree): -383.137995
Free energy at 298.15 K (Hartree): -383.180766
Heat capacity at 298.15 K (cal/mol K): 32.162
Atomization energy at 0 K (kcal/mol): -1913.202777465
Atomization energy at 298.15 K (kcal/mol): -1926.628960029
Atomization enthalpy at 298.15 K (kcal/mol): -1938.483232548
Atomization free energy at 298.15 K (kcal/mol): -1771.225101161