Molecule SMILES: CCN1C2C3C(O)C2C13
Rotational constants A, B, C (GHz): 5.60123, 0.95144, 0.93896
Dipole moment mu (Debye): 2.1807
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1327.7266
Zero-point vibrational energy (Hartree): 0.170275
Internal energy at 0 K (Hartree): -403.043059
Internal energy at 298.15 K (Hartree): -403.034727
Enthalpy at 298.15 K (Hartree): -403.033783
Free energy at 298.15 K (Hartree): -403.07594
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1860.0697079081
Atomization energy at 298.15 K (kcal/mol): -1872.616750363
Atomization enthalpy at 298.15 K (kcal/mol): -1883.878654386
Atomization free energy at 298.15 K (kcal/mol): -1724.454345355