Molecule SMILES: COc1c(=O)[nH]ncn1
Rotational constants A, B, C (GHz): 2.78259, 1.6179, 1.02969
Dipole moment mu (Debye): 2.3241
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1078.7569
Zero-point vibrational energy (Hartree): 0.102845
Internal energy at 0 K (Hartree): -470.035801
Internal energy at 298.15 K (Hartree): -470.028216
Enthalpy at 298.15 K (Hartree): -470.027271
Free energy at 298.15 K (Hartree): -470.068184
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1422.316291963
Atomization energy at 298.15 K (kcal/mol): -1429.99888465
Atomization enthalpy at 298.15 K (kcal/mol): -1437.702185134
Atomization free energy at 298.15 K (kcal/mol): -1325.629077734