Molecule SMILES: C1C2C3C4CC3(CN12)O4
Rotational constants A, B, C (GHz): 3.62767, 1.63963, 1.51661
Dipole moment mu (Debye): 1.9532
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 917.5077
Zero-point vibrational energy (Hartree): 0.149903
Internal energy at 0 K (Hartree): -401.81456
Internal energy at 298.15 K (Hartree): -401.808229
Enthalpy at 298.15 K (Hartree): -401.807285
Free energy at 298.15 K (Hartree): -401.844784
Heat capacity at 298.15 K (cal/mol K): 27.374
Atomization energy at 0 K (kcal/mol): -1717.0271488311
Atomization energy at 298.15 K (kcal/mol): -1729.0527313071
Atomization enthalpy at 298.15 K (kcal/mol): -1739.12864332
Atomization free energy at 298.15 K (kcal/mol): -1593.1154566371