Molecule SMILES: CC12OC3=NCC1C23O
Rotational constants A, B, C (GHz): 2.47532, 1.80237, 1.53054
Dipole moment mu (Debye): 3.7743
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 939.8633
Zero-point vibrational energy (Hartree): 0.121405
Internal energy at 0 K (Hartree): -437.743394
Internal energy at 298.15 K (Hartree): -437.735293
Enthalpy at 298.15 K (Hartree): -437.734349
Free energy at 298.15 K (Hartree): -437.775422
Heat capacity at 298.15 K (cal/mol K): 31.128
Atomization energy at 0 K (kcal/mol): -1536.0366104881
Atomization energy at 298.15 K (kcal/mol): -1545.1737690371
Atomization enthalpy at 298.15 K (kcal/mol): -1554.06368904
Atomization free energy at 298.15 K (kcal/mol): -1426.37188263