Molecule SMILES: CC1(CO)CC2(CN2)C1
Rotational constants A, B, C (GHz): 3.00494, 1.08365, 0.95671
Dipole moment mu (Debye): 1.3425
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1330.0694
Zero-point vibrational energy (Hartree): 0.193341
Internal energy at 0 K (Hartree): -404.308963
Internal energy at 298.15 K (Hartree): -404.299433
Enthalpy at 298.15 K (Hartree): -404.298488
Free energy at 298.15 K (Hartree): -404.343169
Heat capacity at 298.15 K (cal/mol K): 36.683
Atomization energy at 0 K (kcal/mol): -2026.5842411301
Atomization energy at 298.15 K (kcal/mol): -2040.1566332911
Atomization enthalpy at 298.15 K (kcal/mol): -2052.603901815
Atomization free energy at 298.15 K (kcal/mol): -1878.42936623