Molecule SMILES: CC1(CO)C2CN=CN12
Rotational constants A, B, C (GHz): 3.53363, 1.20364, 1.18319
Dipole moment mu (Debye): 1.3521
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1125.9259
Zero-point vibrational energy (Hartree): 0.160173
Internal energy at 0 K (Hartree): -419.187767
Internal energy at 298.15 K (Hartree): -419.179394
Enthalpy at 298.15 K (Hartree): -419.17845
Free energy at 298.15 K (Hartree): -419.220563
Heat capacity at 298.15 K (cal/mol K): 32.123
Atomization energy at 0 K (kcal/mol): -1802.2711089361
Atomization energy at 298.15 K (kcal/mol): -1813.903243269
Atomization enthalpy at 298.15 K (kcal/mol): -1824.572151287
Atomization free energy at 298.15 K (kcal/mol): -1672.9797820851