Molecule SMILES: COc1[nH]c(=O)ncn1
Rotational constants A, B, C (GHz): 4.05783, 1.22285, 0.94529
Dipole moment mu (Debye): 5.8341
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1160.1392
Zero-point vibrational energy (Hartree): 0.103031
Internal energy at 0 K (Hartree): -470.078368
Internal energy at 298.15 K (Hartree): -470.070742
Enthalpy at 298.15 K (Hartree): -470.069798
Free energy at 298.15 K (Hartree): -470.110994
Heat capacity at 298.15 K (cal/mol K): 27.211
Atomization energy at 0 K (kcal/mol): -1449.027467566
Atomization energy at 298.15 K (kcal/mol): -1456.6843323841
Atomization enthalpy at 298.15 K (kcal/mol): -1464.388260377
Atomization free energy at 298.15 K (kcal/mol): -1352.492738024