Molecule SMILES: Cn1cnn(c1=O)C
Rotational constants A, B, C (GHz): 3.72369, 2.08339, 1.35894
Dipole moment mu (Debye): 2.4152
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 879.7867
Zero-point vibrational energy (Hartree): 0.120015
Internal energy at 0 K (Hartree): -396.026159
Internal energy at 298.15 K (Hartree): -396.018278
Enthalpy at 298.15 K (Hartree): -396.017334
Free energy at 298.15 K (Hartree): -396.058669
Heat capacity at 298.15 K (cal/mol K): 27.193
Atomization energy at 0 K (kcal/mol): -1456.447133982
Atomization energy at 298.15 K (kcal/mol): -1464.832536749
Atomization enthalpy at 298.15 K (kcal/mol): -1473.130088256
Atomization free energy at 298.15 K (kcal/mol): -1355.851793701