Molecule SMILES: CN1C=CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.1637, 1.51117, 1.11094
Dipole moment mu (Debye): 4.2129
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1089.0671
Zero-point vibrational energy (Hartree): 0.136736
Internal energy at 0 K (Hartree): -418.021278
Internal energy at 298.15 K (Hartree): -418.013044
Enthalpy at 298.15 K (Hartree): -418.0121
Free energy at 298.15 K (Hartree): -418.054117
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1698.140382949
Atomization energy at 298.15 K (kcal/mol): -1708.082635545
Atomization enthalpy at 298.15 K (kcal/mol): -1717.565551553
Atomization free energy at 298.15 K (kcal/mol): -1582.2470007571