Molecule SMILES: O=C1CC23CN(CC2)C13
Rotational constants A, B, C (GHz): 3.1792, 1.56756, 1.45747
Dipole moment mu (Debye): 2.8579
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 960.7035
Zero-point vibrational energy (Hartree): 0.149343
Internal energy at 0 K (Hartree): -401.848148
Internal energy at 298.15 K (Hartree): -401.841292
Enthalpy at 298.15 K (Hartree): -401.840348
Free energy at 298.15 K (Hartree): -401.879204
Heat capacity at 298.15 K (cal/mol K): 28.368
Atomization energy at 0 K (kcal/mol): -1738.103921123
Atomization energy at 298.15 K (kcal/mol): -1749.8000613741
Atomization enthalpy at 298.15 K (kcal/mol): -1759.875973387
Atomization free energy at 298.15 K (kcal/mol): -1614.714316417