Molecule SMILES: C1CC23OC4C(NC24)C13
Rotational constants A, B, C (GHz): 2.94958, 2.09698, 1.68007
Dipole moment mu (Debye): 1.787
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 858.5709
Zero-point vibrational energy (Hartree): 0.150734
Internal energy at 0 K (Hartree): -401.851428
Internal energy at 298.15 K (Hartree): -401.845376
Enthalpy at 298.15 K (Hartree): -401.844432
Free energy at 298.15 K (Hartree): -401.881418
Heat capacity at 298.15 K (cal/mol K): 26.566
Atomization energy at 0 K (kcal/mol): -1740.1621506431
Atomization energy at 298.15 K (kcal/mol): -1752.36280813
Atomization enthalpy at 298.15 K (kcal/mol): -1762.438720143
Atomization free energy at 298.15 K (kcal/mol): -1616.103621343