Molecule SMILES: Cc1[nH]c2cocc2n1
Rotational constants A, B, C (GHz): 5.35682, 1.26755, 1.0316
Dipole moment mu (Debye): 3.6641
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1099.3144
Zero-point vibrational energy (Hartree): 0.114842
Internal energy at 0 K (Hartree): -416.847457
Internal energy at 298.15 K (Hartree): -416.840212
Enthalpy at 298.15 K (Hartree): -416.839268
Free energy at 298.15 K (Hartree): -416.879082
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1589.4087609741
Atomization energy at 298.15 K (kcal/mol): -1598.1945144831
Atomization enthalpy at 298.15 K (kcal/mol): -1606.491438481
Atomization free energy at 298.15 K (kcal/mol): -1486.124544628