Molecule SMILES: Cn1cnn(c1=O)C=O
Rotational constants A, B, C (GHz): 3.73069, 1.30451, 0.97251
Dipole moment mu (Debye): 5.4156
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1130.6184
Zero-point vibrational energy (Hartree): 0.101631
Internal energy at 0 K (Hartree): -470.062866
Internal energy at 298.15 K (Hartree): -470.054816
Enthalpy at 298.15 K (Hartree): -470.053871
Free energy at 298.15 K (Hartree): -470.096064
Heat capacity at 298.15 K (cal/mol K): 27.921
Atomization energy at 0 K (kcal/mol): -1439.299823048
Atomization energy at 298.15 K (kcal/mol): -1446.69062405
Atomization enthalpy at 298.15 K (kcal/mol): -1454.393924534
Atomization free energy at 298.15 K (kcal/mol): -1343.124028654