Molecule SMILES: CN1CC12CN(C2)C=O
Rotational constants A, B, C (GHz): 4.77589, 0.87464, 0.82782
Dipole moment mu (Debye): 4.6109
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1422.8505
Zero-point vibrational energy (Hartree): 0.158452
Internal energy at 0 K (Hartree): -419.179348
Internal energy at 298.15 K (Hartree): -419.170304
Enthalpy at 298.15 K (Hartree): -419.16936
Free energy at 298.15 K (Hartree): -419.214365
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1796.988110665
Atomization energy at 298.15 K (kcal/mol): -1808.199186459
Atomization enthalpy at 298.15 K (kcal/mol): -1818.868094477
Atomization free energy at 298.15 K (kcal/mol): -1669.090481303