Molecule SMILES: COC(=O)n1ccnn1
Rotational constants A, B, C (GHz): 4.71991, 1.14385, 0.92611
Dipole moment mu (Debye): 2.5693
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1189.3159
Zero-point vibrational energy (Hartree): 0.101444
Internal energy at 0 K (Hartree): -470.027963
Internal energy at 298.15 K (Hartree): -470.020069
Enthalpy at 298.15 K (Hartree): -470.019125
Free energy at 298.15 K (Hartree): -470.061294
Heat capacity at 298.15 K (cal/mol K): 27.228
Atomization energy at 0 K (kcal/mol): -1417.397876421
Atomization energy at 298.15 K (kcal/mol): -1424.886568827
Atomization enthalpy at 298.15 K (kcal/mol): -1432.59049682
Atomization free energy at 298.15 K (kcal/mol): -1321.305540724