Molecule SMILES: CC12NC3C1OCC23O
Rotational constants A, B, C (GHz): 2.17135, 1.97022, 1.69619
Dipole moment mu (Debye): 2.1805
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 926.5762
Zero-point vibrational energy (Hartree): 0.148079
Internal energy at 0 K (Hartree): -439.018854
Internal energy at 298.15 K (Hartree): -439.011132
Enthalpy at 298.15 K (Hartree): -439.010188
Free energy at 298.15 K (Hartree): -439.05049
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1708.547619714
Atomization energy at 298.15 K (kcal/mol): -1719.699709662
Atomization enthalpy at 298.15 K (kcal/mol): -1729.775621675
Atomization free energy at 298.15 K (kcal/mol): -1585.265946556