Molecule SMILES: CCNc1c(cco1)C
Rotational constants A, B, C (GHz): 3.03742, 1.05685, 0.81015
Dipole moment mu (Debye): 1.4431
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.1763
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1458.7175
Zero-point vibrational energy (Hartree): 0.170623
Internal energy at 0 K (Hartree): -403.179024
Internal energy at 298.15 K (Hartree): -403.16939
Enthalpy at 298.15 K (Hartree): -403.168446
Free energy at 298.15 K (Hartree): -403.214472
Heat capacity at 298.15 K (cal/mol K): 34.777
Atomization energy at 0 K (kcal/mol): -1945.3889690931
Atomization energy at 298.15 K (kcal/mol): -1957.1189948301
Atomization enthalpy at 298.15 K (kcal/mol): -1968.380898853
Atomization free energy at 298.15 K (kcal/mol): -1811.384422143