Molecule SMILES: CC12OC3C1C1NC1C23
Rotational constants A, B, C (GHz): 3.01108, 1.89187, 1.54498
Dipole moment mu (Debye): 2.8456
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 906.8987
Zero-point vibrational energy (Hartree): 0.148877
Internal energy at 0 K (Hartree): -401.857454
Internal energy at 298.15 K (Hartree): -401.850639
Enthalpy at 298.15 K (Hartree): -401.849695
Free energy at 298.15 K (Hartree): -401.888208
Heat capacity at 298.15 K (cal/mol K): 28.56
Atomization energy at 0 K (kcal/mol): -1743.9435198771
Atomization energy at 298.15 K (kcal/mol): -1755.665387997
Atomization enthalpy at 298.15 K (kcal/mol): -1765.74130001
Atomization free energy at 298.15 K (kcal/mol): -1620.3644074531