Molecule SMILES: CCC12N(C)C3C1OC23
Rotational constants A, B, C (GHz): 2.24306, 1.76177, 1.21781
Dipole moment mu (Debye): 1.5233
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1101.9685
Zero-point vibrational energy (Hartree): 0.169045
Internal energy at 0 K (Hartree): -403.032817
Internal energy at 298.15 K (Hartree): -403.024227
Enthalpy at 298.15 K (Hartree): -403.023283
Free energy at 298.15 K (Hartree): -403.065937
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -1853.6427607301
Atomization energy at 298.15 K (kcal/mol): -1866.0279058631
Atomization enthalpy at 298.15 K (kcal/mol): -1877.289809886
Atomization free energy at 298.15 K (kcal/mol): -1718.1773728281