Molecule SMILES: CC12OC3C1NC2C3O
Rotational constants A, B, C (GHz): 3.29432, 1.61933, 1.4126
Dipole moment mu (Debye): 3.1211
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 962.4606
Zero-point vibrational energy (Hartree): 0.149272
Internal energy at 0 K (Hartree): -439.027813
Internal energy at 298.15 K (Hartree): -439.020724
Enthalpy at 298.15 K (Hartree): -439.01978
Free energy at 298.15 K (Hartree): -439.058874
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1714.169472845
Atomization energy at 298.15 K (kcal/mol): -1725.71877599
Atomization enthalpy at 298.15 K (kcal/mol): -1735.794688003
Atomization free energy at 298.15 K (kcal/mol): -1590.526982012