Molecule SMILES: CC12OC3C4C1N4CC23
Rotational constants A, B, C (GHz): 2.92883, 1.99607, 1.79405
Dipole moment mu (Debye): 1.2078
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 859.6068
Zero-point vibrational energy (Hartree): 0.150112
Internal energy at 0 K (Hartree): -401.910467
Internal energy at 298.15 K (Hartree): -401.904067
Enthalpy at 298.15 K (Hartree): -401.903123
Free energy at 298.15 K (Hartree): -401.94082
Heat capacity at 298.15 K (cal/mol K): 27.197
Atomization energy at 0 K (kcal/mol): -1777.209654494
Atomization energy at 298.15 K (kcal/mol): -1789.191938849
Atomization enthalpy at 298.15 K (kcal/mol): -1799.267850862
Atomization free energy at 298.15 K (kcal/mol): -1653.378910961